1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C12H10F3N3OS — CID 175836222

IUPAC1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCSc1ccccc1-n1ncc(C(N)=O)c1C(F)(F)F
InChIInChI=1S/C12H10F3N3OS/c1-20-9-5-3-2-4-8(9)18-10(12(13,14)15)7(6-17-18)11(16)19/h2-6H,1H3,(H2,16,19)
InChIKeyMVGRMLVRILWUBS-UHFFFAOYSA-N
MW301.29 g/mol
LogP2.71
Rot. Bonds3

About 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 175836222) has the molecular formula C12H10F3N3OS and a molecular weight of 301.29 g/mol. Its IUPAC name is 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID175836222
Molecular FormulaC12H10F3N3OS
Molecular Weight301.29 g/mol
Exact Mass301.05
IUPAC Name1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCSc1ccccc1-n1ncc(C(N)=O)c1C(F)(F)F
InChIInChI=1S/C12H10F3N3OS/c1-20-9-5-3-2-4-8(9)18-10(12(13,14)15)7(6-17-18)11(16)19/h2-6H,1H3,(H2,16,19)
InChIKeyMVGRMLVRILWUBS-UHFFFAOYSA-N
XLogP2.71
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285518
1-(2-propan-2-ylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 175836227
1-(2-cyclopropylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 175836206
1-(3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 175112533
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146285371
1-(2-ethylphenyl)-5-(trifluoromethyl)pyrazole-4-carboximidamide
CID 82527737
1-(2-bromophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 11142236
1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride
CID 141317711
2-[[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid
CID 119358426
1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide
CID 82527528
ethyl 1-naphthalen-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610378
N-(2-amino-2-methylpropyl)-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119630562

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 175836222) is 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is CSc1ccccc1-n1ncc(C(N)=O)c1C(F)(F)F.
What is the InChIKey of 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is MVGRMLVRILWUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3OS/c1-20-9-5-3-2-4-8(9)18-10(12(13,14)15)7(6-17-18)11(16)19/h2-6H,1H3,(H2,16,19).
What are the key properties of 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 301.29 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 175836222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).