1-[(4-chlorophenyl)methyl]-1H-pyrazol-4-amine

• ChemBase ID: 284157
• Molecular Formular: C10H10ClN3
• Molecular Mass: 207.6595
• Monoisotopic Mass: 207.05632502
• SMILES: n1(ncc(c1)N)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cn1ncc(c1)N
• InChI: InChI=1S/C10H10ClN3/c11-9-3-1-8(2-4-9)6-14-7-10(12)5-13-14/h1-5,7H,6,12H2
• InChIKey: OJORXTFCZJQZTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]pyrazol-4-amine
• Synonyms: 1-[(4-chlorophenyl)methyl]-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD01459885
• PubChem SID: 180669688
• PubChem CID: 673689

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9006622
• LogD (pH = 7.4): 1.9006972
• Log P: 1.9006977
• Molar Refractivity: 69.0792 cm^3
• Polarizability: 21.491997 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 2.143

Product Information

• Purity: 95%