N-[4-(cyanomethyl)phenyl]-1-methylpyrazole-3-carboxamide

C13H12N4O — CID 113230498

IUPACN-[4-(cyanomethyl)phenyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2ccc(CC#N)cc2)n1
InChIInChI=1S/C13H12N4O/c1-17-9-7-12(16-17)13(18)15-11-4-2-10(3-5-11)6-8-14/h2-5,7,9H,6H2,1H3,(H,15,18)
InChIKeyXKCNPQKORBSDNU-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.74
Rot. Bonds3

About N-[4-(cyanomethyl)phenyl]-1-methylpyrazole-3-carboxamide

N-[4-(cyanomethyl)phenyl]-1-methylpyrazole-3-carboxamide (PubChem CID 113230498) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-1-methylpyrazole-3-carboxamide
PubChem CID113230498
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC NameN-[4-(cyanomethyl)phenyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2ccc(CC#N)cc2)n1
InChIInChI=1S/C13H12N4O/c1-17-9-7-12(16-17)13(18)15-11-4-2-10(3-5-11)6-8-14/h2-5,7,9H,6H2,1H3,(H,15,18)
InChIKeyXKCNPQKORBSDNU-UHFFFAOYSA-N
XLogP1.74
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]pyrazole-3-carboxamide
CID 136522811
N-[4-(cyanomethyl)phenyl]-5-(ethylamino)pyridine-2-carboxamide
CID 104641096
N-[4-(cyanomethyl)phenyl]-1H-pyrazole-4-carboxamide
CID 60787828
N-(2-cyanoethyl)-1-methylpyrazole-3-carboxamide
CID 103117795
N-(3,4-dimethylphenyl)-1-methylpyrazole-3-carboxamide
CID 573313
1-methyl-N-[4-[(2-methylpyrazole-3-carbonyl)amino]phenyl]pyrazole-3-carboxamide
CID 19475727
N-(3-amino-4-ethylphenyl)-1-methylpyrazole-3-carboxamide
CID 103116113
N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-3-carboxamide
CID 103121322
3,4-dichloro-N-[4-(cyanomethyl)phenyl]benzamide
CID 674696
N-(4-chloro-3-hydroxyphenyl)-1-methylpyrazole-3-carboxamide
CID 103119634
1-methyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-3-carboxamide
CID 169248379
4-chloro-1-ethyl-N-[4-[(1-methylpyrazole-3-carbonyl)amino]phenyl]pyrazole-3-carboxamide
CID 19263479

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-1-methylpyrazole-3-carboxamide (CID 113230498) is N-[4-(cyanomethyl)phenyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)Nc2ccc(CC#N)cc2)n1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is XKCNPQKORBSDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c1-17-9-7-12(16-17)13(18)15-11-4-2-10(3-5-11)6-8-14/h2-5,7,9H,6H2,1H3,(H,15,18).
What are the key properties of N-[4-(cyanomethyl)phenyl]-1-methylpyrazole-3-carboxamide?
N-[4-(cyanomethyl)phenyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 240.27 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 113230498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).