1-[(3-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-amine

• ChemBase ID: 307728
• Molecular Formular: C11H12ClN3
• Molecular Mass: 221.68608
• Monoisotopic Mass: 221.07197508
• SMILES: n1(c(c(cn1)C)N)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cn1ncc(c1N)C
• InChI: InChI=1S/C11H12ClN3/c1-8-6-14-15(11(8)13)7-9-3-2-4-10(12)5-9/h2-6H,7,13H2,1H3
• InChIKey: UWNPINHVNXBRAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1015845-70-1
• MDL Number: MFCD08457374

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.499286
• LogD (pH = 7.4): 2.503358
• Log P: 2.50341
• Molar Refractivity: 73.3737 cm^3
• Polarizability: 23.25279 Å^3
• Polar Surface Area: 43.84 Å^2