5-[(4-cyano-2-methoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid

C14H14N4O3 — CID 116631557

IUPAC5-[(4-cyano-2-methoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCOc1cc(C#N)ccc1NCc1c(C(=O)O)cnn1C
InChIInChI=1S/C14H14N4O3/c1-18-12(10(7-17-18)14(19)20)8-16-11-4-3-9(6-15)5-13(11)21-2/h3-5,7,16H,8H2,1-2H3,(H,19,20)
InChIKeyHHMWCSQEDARLMS-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.61
Rot. Bonds5

About 5-[(4-cyano-2-methoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid

5-[(4-cyano-2-methoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116631557) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 5-[(4-cyano-2-methoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4-cyano-2-methoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116631557
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name5-[(4-cyano-2-methoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCOc1cc(C#N)ccc1NCc1c(C(=O)O)cnn1C
InChIInChI=1S/C14H14N4O3/c1-18-12(10(7-17-18)14(19)20)8-16-11-4-3-9(6-15)5-13(11)21-2/h3-5,7,16H,8H2,1-2H3,(H,19,20)
InChIKeyHHMWCSQEDARLMS-UHFFFAOYSA-N
XLogP1.61
TPSA100.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[(4-cyano-2-methoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid 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

5-[(2,4-dimethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630563
5-[(3-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630638
5-[(4-chloro-2-methoxy-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630567
5-[(4-bromo-2-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631450
5-[(2,4-difluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630662
N-(4-cyano-2-methoxyphenyl)-1-ethyl-5-methylpyrazole-4-carboxamide
CID 154780004
4-[(2,5-dimethylpyrazol-3-yl)methylamino]-3-methoxybenzonitrile
CID 104848599
5-[(2,5-dimethylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630697
5-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630591
5-[(4-chloro-2-iodoanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 107635370
4-[[2-(dimethylamino)-3-methylimidazol-4-yl]methylamino]-3-methoxybenzonitrile
CID 104848082
4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-methoxybenzonitrile
CID 104848143

Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyano-2-methoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(4-cyano-2-methoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid (CID 116631557) is 5-[(4-cyano-2-methoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4-cyano-2-methoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(4-cyano-2-methoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid is COc1cc(C#N)ccc1NCc1c(C(=O)O)cnn1C.
What is the InChIKey of 5-[(4-cyano-2-methoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is HHMWCSQEDARLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-18-12(10(7-17-18)14(19)20)8-16-11-4-3-9(6-15)5-13(11)21-2/h3-5,7,16H,8H2,1-2H3,(H,19,20).
What are the key properties of 5-[(4-cyano-2-methoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
5-[(4-cyano-2-methoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 286.29 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyano-2-methoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116631557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).