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

• ChemBase ID: 258509
• Molecular Formular: C10H10N4O
• Molecular Mass: 202.2126
• Monoisotopic Mass: 202.08546096
• SMILES: n1c(ccn1c1cc(N)ccc1)C(=O)N
• Canonical SMILES: Nc1cccc(c1)n1ccc(n1)C(=O)N
• InChI: InChI=1S/C10H10N4O/c11-7-2-1-3-8(6-7)14-5-4-9(13-14)10(12)15/h1-6H,11H2,(H2,12,15)
• InChIKey: RPCSNFBWCGGPPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505648
• PubChem SID: 164314419
• PubChem CID: 39870649

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.622668
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.44050947
• LogD (pH = 7.4): 0.46629032
• Log P: 0.466629
• Molar Refractivity: 57.8265 cm^3
• Polarizability: 21.387096 Å^3
• Polar Surface Area: 86.93 Å^2

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 0.21

Product Information

• Purity: 95%