4-[1-(cyanomethyl)pyrazol-4-yl]-2-methoxybenzamide

C13H12N4O2 — CID 167809005

IUPAC4-[1-(cyanomethyl)pyrazol-4-yl]-2-methoxybenzamide
SMILESCOc1cc(-c2cnn(CC#N)c2)ccc1C(N)=O
InChIInChI=1S/C13H12N4O2/c1-19-12-6-9(2-3-11(12)13(15)18)10-7-16-17(8-10)5-4-14/h2-3,6-8H,5H2,1H3,(H2,15,18)
InChIKeyYGALUFAMKNNSQW-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.18
Rot. Bonds4

About 4-[1-(cyanomethyl)pyrazol-4-yl]-2-methoxybenzamide

4-[1-(cyanomethyl)pyrazol-4-yl]-2-methoxybenzamide (PubChem CID 167809005) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 4-[1-(cyanomethyl)pyrazol-4-yl]-2-methoxybenzamide.

Molecular Properties

Compound Name4-[1-(cyanomethyl)pyrazol-4-yl]-2-methoxybenzamide
PubChem CID167809005
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name4-[1-(cyanomethyl)pyrazol-4-yl]-2-methoxybenzamide
SMILESCOc1cc(-c2cnn(CC#N)c2)ccc1C(N)=O
InChIInChI=1S/C13H12N4O2/c1-19-12-6-9(2-3-11(12)13(15)18)10-7-16-17(8-10)5-4-14/h2-3,6-8H,5H2,1H3,(H2,15,18)
InChIKeyYGALUFAMKNNSQW-UHFFFAOYSA-N
XLogP1.18
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[1-(cyanomethyl)pyrazol-4-yl]-2-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-4-(1-pyridin-2-ylpyrazol-4-yl)benzamide
CID 167872524
2-[4-(4-aminophenyl)pyrazol-1-yl]acetonitrile
CID 63328480
2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]ethanol
CID 94267593
2-[4-[3-(cyanomethyl)-4-methoxyphenyl]pyrazol-1-yl]-N,N-dimethylacetamide
CID 175670326
3-[4-(3-chloro-4-methoxyphenyl)pyrazol-1-yl]propanenitrile
CID 82121835
1-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-pyridin-3-ylethanone
CID 157130590
2-[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methoxyphenyl]acetonitrile
CID 175670329
1-(cyanomethyl)pyrazole-4-carboxylic acid
CID 43565339
2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 71728692
4-(3-carbamoyl-4-chlorophenyl)-2-methoxybenzoic acid
CID 53228064
2-[4-(1-ethylsulfonylpyrazol-4-yl)-2-methoxyphenyl]acetonitrile
CID 175670365
2-(cyanomethyl)-5-(2-methoxyphenyl)pyridine-4-carboxamide
CID 155353624

Frequently Asked Questions

What is the IUPAC name of 4-[1-(cyanomethyl)pyrazol-4-yl]-2-methoxybenzamide?
The IUPAC name of 4-[1-(cyanomethyl)pyrazol-4-yl]-2-methoxybenzamide (CID 167809005) is 4-[1-(cyanomethyl)pyrazol-4-yl]-2-methoxybenzamide.
What is the SMILES notation for 4-[1-(cyanomethyl)pyrazol-4-yl]-2-methoxybenzamide?
The canonical SMILES for 4-[1-(cyanomethyl)pyrazol-4-yl]-2-methoxybenzamide is COc1cc(-c2cnn(CC#N)c2)ccc1C(N)=O.
What is the InChIKey of 4-[1-(cyanomethyl)pyrazol-4-yl]-2-methoxybenzamide?
The InChIKey is YGALUFAMKNNSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-19-12-6-9(2-3-11(12)13(15)18)10-7-16-17(8-10)5-4-14/h2-3,6-8H,5H2,1H3,(H2,15,18).
What are the key properties of 4-[1-(cyanomethyl)pyrazol-4-yl]-2-methoxybenzamide?
4-[1-(cyanomethyl)pyrazol-4-yl]-2-methoxybenzamide has a molecular weight of 256.26 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(cyanomethyl)pyrazol-4-yl]-2-methoxybenzamide is sourced from PubChem (CID 167809005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).