3-(1H-pyrazol-4-yl)aniline

• ChemBase ID: 244412
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: c1(c2cc(N)ccc2)c[nH]nc1
• Canonical SMILES: Nc1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C9H9N3/c10-9-3-1-2-7(4-9)8-5-11-12-6-8/h1-6H,10H2,(H,11,12)
• InChIKey: MSVASNFGSQCRCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-4-yl)aniline
• IUPAC Traditional name: 3-(1H-pyrazol-4-yl)aniline
• Synonyms: 3-(1H-pyrazol-4-yl)aniline

Database IDs

• MDL Number: MFCD18334305
• PubChem SID: 164300322
• PubChem CID: 63338282

CALCULATED PROPERTIES

• Acid pKa: 14.587991
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0817198
• LogD (pH = 7.4): 1.09555
• Log P: 1.0957292
• Molar Refractivity: 49.582 cm^3
• Polarizability: 19.269653 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.072

Product Information

• Purity: 95%