N-(4-aminophenyl)-1-methyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 31312
• Molecular Formular: C11H12N4O
• Molecular Mass: 216.23918
• Monoisotopic Mass: 216.10111102
• SMILES: c1(nn(cc1)C)C(=O)Nc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)NC(=O)c1ccn(n1)C
• InChI: InChI=1S/C11H12N4O/c1-15-7-6-10(14-15)11(16)13-9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,16)
• InChIKey: KWYAUSLUAUUAOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)-1-methyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-(4-aminophenyl)-1-methylpyrazole-3-carboxamide
• Synonyms: 1-Methyl-1H-pyrazole-3-carboxylic acid (4-amino-phenyl)-amide

Database IDs

• MDL Number: MFCD04969763
• PubChem SID: 160994619
• PubChem CID: 6485373

CALCULATED PROPERTIES

• Acid pKa: 11.471931
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0428427
• LogD (pH = 7.4): 1.0497901
• Log P: 1.0499151
• Molar Refractivity: 74.8233 cm^3
• Polarizability: 22.664137 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false