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

• ChemBase ID: 17385
• Molecular Formular: C11H12ClN3
• Molecular Mass: 221.68608
• Monoisotopic Mass: 221.07197508
• SMILES: n1(Cc2ccc(cc2)Cl)nc(cc1N)C
• Canonical SMILES: Clc1ccc(cc1)Cn1nc(cc1N)C
• InChI: InChI=1S/C11H12ClN3/c1-8-6-11(13)15(14-8)7-9-2-4-10(12)5-3-9/h2-6H,7,13H2,1H3
• InChIKey: FPZRXCCZKYDEIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3524-41-2
• MDL Number: MFCD03627834
• PubChem SID: 160980692
• PubChem CID: 3161264

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.096187
• LogD (pH = 7.4): 2.1210327
• Log P: 2.1213589
• Molar Refractivity: 72.924 cm^3
• Polarizability: 23.248777 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