N-(2-cyano-3-methylphenyl)-1-methylpyrazole-4-carboxamide

C13H12N4O — CID 114003192

IUPACN-(2-cyano-3-methylphenyl)-1-methylpyrazole-4-carboxamide
SMILESCc1cccc(NC(=O)c2cnn(C)c2)c1C#N
InChIInChI=1S/C13H12N4O/c1-9-4-3-5-12(11(9)6-14)16-13(18)10-7-15-17(2)8-10/h3-5,7-8H,1-2H3,(H,16,18)
InChIKeyKNAUYYAITLWUBQ-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.85
Rot. Bonds2

About N-(2-cyano-3-methylphenyl)-1-methylpyrazole-4-carboxamide

N-(2-cyano-3-methylphenyl)-1-methylpyrazole-4-carboxamide (PubChem CID 114003192) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is N-(2-cyano-3-methylphenyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-cyano-3-methylphenyl)-1-methylpyrazole-4-carboxamide
PubChem CID114003192
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC NameN-(2-cyano-3-methylphenyl)-1-methylpyrazole-4-carboxamide
SMILESCc1cccc(NC(=O)c2cnn(C)c2)c1C#N
InChIInChI=1S/C13H12N4O/c1-9-4-3-5-12(11(9)6-14)16-13(18)10-7-15-17(2)8-10/h3-5,7-8H,1-2H3,(H,16,18)
InChIKeyKNAUYYAITLWUBQ-UHFFFAOYSA-N
XLogP1.85
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyano-3-methylphenyl)-4-iodobenzamide
CID 113241623
N-(2-cyano-3-methylphenyl)-5-hydroxypyridine-3-carboxamide
CID 107799217
N-(2-cyano-3-methylphenyl)-3-hydroxybenzamide
CID 107799227
4-chloro-N-(2-cyano-3-methylphenyl)pyridine-3-carboxamide
CID 114003049
6-[(2-cyano-3-methylphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 107800327
N-(2-tert-butylphenyl)-1-methylpyrazole-4-carboxamide
CID 844627
N-(2-carbamoylphenyl)-1-methylpyrazole-4-carboxamide
CID 47011305
2-[2-[(1-methylpyrazole-4-carbonyl)amino]phenyl]acetic acid
CID 62535911
N-(2-benzylphenyl)-1-methylpyrazole-4-carboxamide
CID 35294770
5-chloro-N-(2-cyano-3-methylphenyl)-6-hydrazinylpyridine-3-carboxamide
CID 107801438
4-amino-N-(2-cyano-3-methylphenyl)-1-ethylpyrazole-5-carboxamide
CID 107802362
methyl 2-[(1-methylpyrazole-4-carbonyl)amino]benzoate
CID 43408015

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-3-methylphenyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(2-cyano-3-methylphenyl)-1-methylpyrazole-4-carboxamide (CID 114003192) is N-(2-cyano-3-methylphenyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2-cyano-3-methylphenyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(2-cyano-3-methylphenyl)-1-methylpyrazole-4-carboxamide is Cc1cccc(NC(=O)c2cnn(C)c2)c1C#N.
What is the InChIKey of N-(2-cyano-3-methylphenyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is KNAUYYAITLWUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c1-9-4-3-5-12(11(9)6-14)16-13(18)10-7-15-17(2)8-10/h3-5,7-8H,1-2H3,(H,16,18).
What are the key properties of N-(2-cyano-3-methylphenyl)-1-methylpyrazole-4-carboxamide?
N-(2-cyano-3-methylphenyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 240.27 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-3-methylphenyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 114003192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).