N-[(4-cyanophenyl)methyl]-1-methylpyrazole-4-carboxamide

C13H12N4O — CID 47161871

IUPACN-[(4-cyanophenyl)methyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCc2ccc(C#N)cc2)cn1
InChIInChI=1S/C13H12N4O/c1-17-9-12(8-16-17)13(18)15-7-11-4-2-10(6-14)3-5-11/h2-5,8-9H,7H2,1H3,(H,15,18)
InChIKeyKRENDGDUWMLDGJ-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.22
Rot. Bonds3

About N-[(4-cyanophenyl)methyl]-1-methylpyrazole-4-carboxamide

N-[(4-cyanophenyl)methyl]-1-methylpyrazole-4-carboxamide (PubChem CID 47161871) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-1-methylpyrazole-4-carboxamide
PubChem CID47161871
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC NameN-[(4-cyanophenyl)methyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCc2ccc(C#N)cc2)cn1
InChIInChI=1S/C13H12N4O/c1-17-9-12(8-16-17)13(18)15-7-11-4-2-10(6-14)3-5-11/h2-5,8-9H,7H2,1H3,(H,15,18)
InChIKeyKRENDGDUWMLDGJ-UHFFFAOYSA-N
XLogP1.22
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 ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 61343888
1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
CID 19474553
1-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]pyrazole-4-carboxamide
CID 86986258
4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzamide
CID 103722004
1-methyl-N-[4-(methylaminomethyl)phenyl]pyrazole-4-carboxamide
CID 106909878
3-cyano-N-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]benzamide
CID 119105290
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 78865045
1-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 86990673
N-[(4-cyanophenyl)methyl]-4-propan-2-ylbenzamide
CID 46591553
N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide
CID 177456736
1-methyl-N-[(3-nitrosophenyl)methyl]pyrazole-4-carboxamide
CID 88578344
4-[[[3-(4-cyano-N-sulfinoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole
CID 175036213

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-1-methylpyrazole-4-carboxamide (CID 47161871) is N-[(4-cyanophenyl)methyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NCc2ccc(C#N)cc2)cn1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is KRENDGDUWMLDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c1-17-9-12(8-16-17)13(18)15-7-11-4-2-10(6-14)3-5-11/h2-5,8-9H,7H2,1H3,(H,15,18).
What are the key properties of N-[(4-cyanophenyl)methyl]-1-methylpyrazole-4-carboxamide?
N-[(4-cyanophenyl)methyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 240.27 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 47161871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).