1-(2-aminophenyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 274344
• Molecular Formular: C10H10N4O
• Molecular Mass: 202.2126
• Monoisotopic Mass: 202.08546096
• SMILES: n1n(ccc1C(=O)N)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1n1ccc(n1)C(=O)N
• InChI: InChI=1S/C10H10N4O/c11-7-3-1-2-4-9(7)14-6-5-8(13-14)10(12)15/h1-6H,11H2,(H2,12,15)
• InChIKey: KIXKHKBYNRXGQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminophenyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 1-(2-aminophenyl)pyrazole-3-carboxamide
• Synonyms: 1-(2-aminophenyl)-1H-pyrazole-3-carboxamide

Database IDs

• MDL Number: MFCD12177643
• PubChem SID: 164330254
• PubChem CID: 43475524

CALCULATED PROPERTIES

• Acid pKa: 13.620064
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.45631847
• LogD (pH = 7.4): 0.46649787
• Log P: 0.466629
• Molar Refractivity: 57.8265 cm^3
• Polarizability: 21.3863 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 0.069

Product Information

• Purity: 95%