1-[(4-chlorophenyl)methyl]-1H-pyrazol-3-amine

• ChemBase ID: 28387
• Molecular Formular: C10H10ClN3
• Molecular Mass: 207.6595
• Monoisotopic Mass: 207.05632502
• SMILES: n1n(ccc1N)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cn1ccc(n1)N
• InChI: InChI=1S/C10H10ClN3/c11-9-3-1-8(2-4-9)7-14-6-5-10(12)13-14/h1-6H,7H2,(H2,12,13)
• InChIKey: DQRKUAPJKJGTMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]pyrazol-3-amine
• Synonyms: 1-(4-Chlorobenzyl)-1H-pyrazol-3-amine

Database IDs

• CAS Number: 925154-93-4
• MDL Number: MFCD01459886
• PubChem SID: 160991694
• PubChem CID: 673690

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4892972
• LogD (pH = 7.4): 2.495081
• Log P: 2.4951553
• Molar Refractivity: 69.3927 cm^3
• Polarizability: 21.48405 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false