1-(2,6-dichloro-4-trifluoromethylphenyl)-3-cyano-5-[N-(3-ethylthiopropyl)-N-methylamino]-4-trifluoromethylsulfonylpyrazole

C18H16Cl2F6N4O2S2, 569.38 g/mol. Its structure, the values that were measured, the values that were calculated, and where each one came from.

Organic — aromatic amine

Drawn from the SMILES. It shows how the atoms are connected — not a photograph of a molecule, and not its shape in space.

Identifiers

Molecular formula: C₁₈H₁₆Cl₂F₆N₄O₂S₂
Molecular weight: 569.38 g/mol
Exact mass: 567.999592 g/mol
SMILES: CCSCCCN(C)c1c(S(=O)(=O)C(F)(F)F)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChI: InChI=1S/C18H16Cl2F6N4O2S2/c1-3-33-6-4-5-29(2)16-15(34(31,32)18(24,25)26)13(9-27)28-30(16)14-11(19)7-10(8-12(14)20)17(21,22)23/h7-8H,3-6H2,1-2H3
InChIKey: SCKMMSBRAYSFBA-UHFFFAOYSA-N

Open in ReactionLens Use in reaction prediction

Both are open without an account.

Calculated properties

Derived from the structure rather than from a sample. These are reproducible and they are not measurements: a calculated partition coefficient and a measured one can differ by a long way, and where both exist they are listed apart on purpose.

logP: 5.9425calculated · chemistry engine; Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area: 78.99 Å²calculated · chemistry engine; Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors: 0calculated · chemistry engine; Atoms that can donate a hydrogen bond.
H-bond acceptors: 7calculated · chemistry engine; Atoms that can accept a hydrogen bond.
Rotatable bonds: 8calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 117.4278 cm³/molcalculated · chemistry engine; Relates to the molecule's polarisability.
Fraction sp³ carbons: 0.4444calculated · chemistry engine; Share of carbon atoms with tetrahedral bonding.
QED drug-likeness: 0.2893calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

C Carbon18 atoms · 38.0% by mass
F Fluorine6 atoms · 20.0% by mass
Cl Chlorine2 atoms · 12.5% by mass
S Sulfur2 atoms · 11.3% by mass
N Nitrogen4 atoms · 9.8% by mass
O Oxygen2 atoms · 5.6% by mass
H Hydrogen16 atoms · 2.8% by mass

Percentages are of the molecular weight above, worked out the same way the molar mass calculator does it.

Structure

Heavy atoms, hydrogen excluded: 34
Total atoms, hydrogen included: 50
Rings: 2
Aromatic rings: 2
Stereocentres: 0
Formal charge: 0

Functional groups

Tertiary aromatic amine
A nitrogen bonded to an aromatic ring and two other carbons.
Nitrile
A carbon–nitrogen triple bond.
Halide (C–X)
A halogen atom attached to carbon.
Aromatic ring
A flat six-membered ring with delocalised electrons.
Aromatic ring (five-membered)
A flat five-membered ring with delocalised electrons, such as furan, thiophene or pyrrole.

Matched by structural pattern, not by a measurement.

The molecule in three dimensions

Rotate and inspect the atoms. Loaded only when you ask, so the page stays light.

The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.

Reactions it appears in

No documented reaction with a written procedure and a source involves 1-(2,6-dichloro-4-trifluoromethylphenyl)-3-cyano-5-[N-(3-ethylthiopropyl)-N-methylamino]-4-trifluoromethylsulfonylpyrazole yet.

Structurally related

Molecules sharing this formula, or whose fingerprint is at least 40% similar to this one. Similarity is Tanimoto on Morgan fingerprints over this library only — it is a measure of structural overlap, not of how alike they behave.

1-(2,6-Dichloro-4-trifluoromethylphenyl)-3-cyano-5-{N-methyl-N-[2-(4-trifluoromethyl-benzoyloxy)ethyl]amino}-4-trifluoromethylsulphonylpyrazole

C23H13Cl2F9N4O4S

1-(2,6-Dichloro-4-trifluoromethylphenyl)-3-cyano-5-{N-methyl-N-[2-(4-toluenesulfonyloxy)ethyl]amino}-4-trifluoromethylsulfonylpyrazole

C22H16Cl2F6N4O5S2

1-(2,6-dichloro-4-trifluoromethylphenyl)-3-cyano-4-trifluoromethylsulfinyl-5-(N-methylethoxyacetamido)pyrazole

C17H12Cl2F6N4O3S

Seen alongside it in reaction records

Molecules that appear in the same recorded reactions as 1-(2,6-dichloro-4-trifluoromethylphenyl)-3-cyano-5-[N-(3-ethylthiopropyl)-N-methylamino]-4-trifluoromethylsulfonylpyrazole. This says nothing about structure: most of them are the bases, solvents, ligands and catalysts the chemistry needed, and they are here because somebody put them in the same flask.

1-(2,6-Dichloro-4-trifluoromethylphenyl)-3-cyano-5-(3-ethylthiopropylamino)-4-trifluoromethylsulfonylpyrazole

used as a reactant

C₁₇H₁₄Cl₂F₆N₄O₂S₂, 555.353 g/mol.

1,2-Dichloroethane

used as a reactant

C₂H₄Cl₂, 98.96 g/mol.

1-(2,6-dichloro-4-trifluoromethylphenyl)-3-cyano-5-[N-(ethylsulfinylpropyl)-N-methylamino]-4-trifluoromethylsulfonylpyrazole

formed as a product

C₁₈H₁₆Cl₂F₆N₄O₃S₂, 585.379 g/mol.

Where these values came from

chemistry engine
structure perception

No matching record was found in the currently indexed sources (reference compound database)..

What this page does not claim

The identifiers are what the source record holds, copied rather than recomputed. Measured values are reported as their source gave them, units and all; calculated values are marked as calculated and are not measurements. Where a field is absent the page says so, because a blank cell reads as a zero and a guessed value reads as a fact.

Nothing here is a hazard assessment, a purity statement or advice about handling a sample. A flash point quoted from a safety database is a number somebody published, not a judgement by us about whether this molecule is safe for what you intend.