[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl] thiocyanate

C12H3Cl2F3N4S — CID 150831946

IUPAC[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl] thiocyanate
SMILESN#CSc1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nc1C#N
InChIInChI=1S/C12H3Cl2F3N4S/c13-7-1-6(12(15,16)17)2-8(14)11(7)21-4-10(22-5-19)9(3-18)20-21/h1-2,4H
InChIKeyKMDORIYZSIGRGG-UHFFFAOYSA-N
MW363.15 g/mol
LogP4.64
Rot. Bonds2

About [3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl] thiocyanate

[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl] thiocyanate (PubChem CID 150831946) has the molecular formula C12H3Cl2F3N4S and a molecular weight of 363.15 g/mol. Its IUPAC name is [3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl] thiocyanate.

Molecular Properties

Compound Name[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl] thiocyanate
PubChem CID150831946
Molecular FormulaC12H3Cl2F3N4S
Molecular Weight363.15 g/mol
Exact Mass361.94
IUPAC Name[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl] thiocyanate
SMILESN#CSc1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nc1C#N
InChIInChI=1S/C12H3Cl2F3N4S/c13-7-1-6(12(15,16)17)2-8(14)11(7)21-4-10(22-5-19)9(3-18)20-21/h1-2,4H
InChIKeyKMDORIYZSIGRGG-UHFFFAOYSA-N
XLogP4.64
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.15
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl] thiocyanate?
The IUPAC name of [3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl] thiocyanate (CID 150831946) is [3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl] thiocyanate.
What is the SMILES notation for [3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl] thiocyanate?
The canonical SMILES for [3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl] thiocyanate is N#CSc1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nc1C#N.
What is the InChIKey of [3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl] thiocyanate?
The InChIKey is KMDORIYZSIGRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3Cl2F3N4S/c13-7-1-6(12(15,16)17)2-8(14)11(7)21-4-10(22-5-19)9(3-18)20-21/h1-2,4H.
What are the key properties of [3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl] thiocyanate?
[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl] thiocyanate has a molecular weight of 363.15 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl] thiocyanate is sourced from PubChem (CID 150831946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).