1-[(3-chlorophenyl)methyl]-3-methyl-1H-pyrazol-5-amine

• ChemBase ID: 307725
• Molecular Formular: C11H12ClN3
• Molecular Mass: 221.68608
• Monoisotopic Mass: 221.07197508
• SMILES: n1(c(cc(n1)C)N)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cn1nc(cc1N)C
• InChI: InChI=1S/C11H12ClN3/c1-8-5-11(13)15(14-8)7-9-3-2-4-10(12)6-9/h2-6H,7,13H2,1H3
• InChIKey: MHEPRRNMEIJDFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1006682-91-2
• MDL Number: MFCD08457372

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0961876
• LogD (pH = 7.4): 2.1210327
• Log P: 2.1213589
• Molar Refractivity: 72.924 cm^3
• Polarizability: 23.250248 Å^3
• Polar Surface Area: 43.84 Å^2