1-[(4-chlorophenyl)methyl]-1H-pyrazol-5-amine

• ChemBase ID: 264994
• Molecular Formular: C10H10ClN3
• Molecular Mass: 207.6595
• Monoisotopic Mass: 207.05632502
• SMILES: n1(c(ccn1)N)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cn1nccc1N
• InChI: InChI=1S/C10H10ClN3/c11-9-3-1-8(2-4-9)7-14-10(12)5-6-13-14/h1-6H,7,12H2
• InChIKey: BQKYYTMQFAWPSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-[(4-chlorophenyl)methyl]pyrazol-3-amine
• Synonyms: 1-[(4-chlorophenyl)methyl]-1H-pyrazol-5-amine; 1-(4-chlorobenzyl)-1H-pyrazol-5-amine

Database IDs

• CAS Number: 30153-85-6
• MDL Number: MFCD07366365
• PubChem SID: 164320904
• PubChem CID: 7130798

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9865922
• LogD (pH = 7.4): 1.9899458
• Log P: 1.9899887
• Molar Refractivity: 68.3325 cm^3
• Polarizability: 21.48967 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.143

Product Information

• Purity: 95%