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

• ChemBase ID: 267973
• Molecular Formular: C10H10N4O
• Molecular Mass: 202.2126
• Monoisotopic Mass: 202.08546096
• SMILES: n1c(ccn1c1ccc(N)cc1)C(=O)N
• Canonical SMILES: Nc1ccc(cc1)n1ccc(n1)C(=O)N
• InChI: InChI=1S/C10H10N4O/c11-7-1-3-8(4-2-7)14-6-5-9(13-14)10(12)15/h1-6H,11H2,(H2,12,15)
• InChIKey: HUVPQDVSCAXAFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 1-(4-aminophenyl)pyrazole-3-carboxamide
• Synonyms: 1-(4-aminophenyl)-1H-pyrazole-3-carboxamide

Database IDs

• MDL Number: MFCD09701488
• PubChem SID: 164323883
• PubChem CID: 25247604

CALCULATED PROPERTIES

• Acid pKa: 13.622754
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3990523
• LogD (pH = 7.4): 0.46570882
• Log P: 0.466629
• Molar Refractivity: 57.8265 cm^3
• Polarizability: 21.38195 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 0.069

Product Information

• Purity: 95%