S-(4-chlorophenyl) 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate

C17H10ClF3N2OS — CID 2807996

IUPACS-(4-chlorophenyl) 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate
SMILESO=C(Sc1ccc(Cl)cc1)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C17H10ClF3N2OS/c18-11-6-8-13(9-7-11)25-16(24)14-10-22-23(15(14)17(19,20)21)12-4-2-1-3-5-12/h1-10H
InChIKeyOQNHLUXSYGVAAA-UHFFFAOYSA-N
MW382.79 g/mol
LogP5.48
Rot. Bonds3

About S-(4-chlorophenyl) 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate

S-(4-chlorophenyl) 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate (PubChem CID 2807996) has the molecular formula C17H10ClF3N2OS and a molecular weight of 382.79 g/mol. Its IUPAC name is S-(4-chlorophenyl) 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate.

Molecular Properties

Compound NameS-(4-chlorophenyl) 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate
PubChem CID2807996
Molecular FormulaC17H10ClF3N2OS
Molecular Weight382.79 g/mol
Exact Mass382.02
IUPAC NameS-(4-chlorophenyl) 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate
SMILESO=C(Sc1ccc(Cl)cc1)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C17H10ClF3N2OS/c18-11-6-8-13(9-7-11)25-16(24)14-10-22-23(15(14)17(19,20)21)12-4-2-1-3-5-12/h1-10H
InChIKeyOQNHLUXSYGVAAA-UHFFFAOYSA-N
XLogP5.48
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.79
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 2807979
1-(4-chlorophenyl)-N'-(2-methylbenzoyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide
CID 55454920
2-phenylethanamine;1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride
CID 158062941
N-[1-(2-bromophenyl)ethyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55455226
1-(4-chlorophenyl)-N-(5-phenyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 90928285
N-(2-aminoethyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 122135515
1-(4-chlorophenyl)-N-[(2S,3R)-3-hydroxy-4-phenylbutan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 97238123
N-[(2,4-dichlorophenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 175215299
(2S)-2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58718049
3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119250293
[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 21105026
N-(3-acetamidophenyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18270790

Frequently Asked Questions

What is the IUPAC name of S-(4-chlorophenyl) 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate?
The IUPAC name of S-(4-chlorophenyl) 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate (CID 2807996) is S-(4-chlorophenyl) 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate.
What is the SMILES notation for S-(4-chlorophenyl) 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate?
The canonical SMILES for S-(4-chlorophenyl) 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate is O=C(Sc1ccc(Cl)cc1)c1cnn(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of S-(4-chlorophenyl) 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate?
The InChIKey is OQNHLUXSYGVAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3N2OS/c18-11-6-8-13(9-7-11)25-16(24)14-10-22-23(15(14)17(19,20)21)12-4-2-1-3-5-12/h1-10H.
What are the key properties of S-(4-chlorophenyl) 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate?
S-(4-chlorophenyl) 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate has a molecular weight of 382.79 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-chlorophenyl) 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate is sourced from PubChem (CID 2807996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).