5-cyano-N-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

C13H9F3N4O — CID 23320436

IUPAC5-cyano-N-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCNC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C13H9F3N4O/c1-18-12(21)10-7-19-20(11(10)6-17)9-4-2-3-8(5-9)13(14,15)16/h2-5,7H,1H3,(H,18,21)
InChIKeyMZQMCVULIRVZQW-UHFFFAOYSA-N
MW294.24 g/mol
LogP2.12
Rot. Bonds2

About 5-cyano-N-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

5-cyano-N-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 23320436) has the molecular formula C13H9F3N4O and a molecular weight of 294.24 g/mol. Its IUPAC name is 5-cyano-N-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-cyano-N-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
PubChem CID23320436
Molecular FormulaC13H9F3N4O
Molecular Weight294.24 g/mol
Exact Mass294.07
IUPAC Name5-cyano-N-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCNC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C13H9F3N4O/c1-18-12(21)10-7-19-20(11(10)6-17)9-4-2-3-8(5-9)13(14,15)16/h2-5,7H,1H3,(H,18,21)
InChIKeyMZQMCVULIRVZQW-UHFFFAOYSA-N
XLogP2.12
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 51335286
1-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]-3-methylurea
CID 86835873
ethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54513433
N-(2-aminoethyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 119384459
N-benzyl-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 25470234
(4-cyano-2-methoxyphenyl) 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 55513200
(2R)-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 119244624
N'-(2-methylbenzoyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide
CID 46541102
N-(3,5-difluorophenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 18290570
N-(2-aminoethyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide;hydrochloride
CID 119384458
N-[3-(aminomethyl)pentan-3-yl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 119571003
N-(2,6-diethylphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 46514572

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-cyano-N-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (CID 23320436) is 5-cyano-N-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-cyano-N-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-cyano-N-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is CNC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C#N.
What is the InChIKey of 5-cyano-N-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is MZQMCVULIRVZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O/c1-18-12(21)10-7-19-20(11(10)6-17)9-4-2-3-8(5-9)13(14,15)16/h2-5,7H,1H3,(H,18,21).
What are the key properties of 5-cyano-N-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
5-cyano-N-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 294.24 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 23320436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).