1-[(2-chlorophenyl)methyl]-3-methyl-1H-pyrazol-5-amine

• ChemBase ID: 35451
• Molecular Formular: C11H12ClN3
• Molecular Mass: 221.68608
• Monoisotopic Mass: 221.07197508
• SMILES: n1(c(cc(n1)C)N)Cc1c(Cl)cccc1
• Canonical SMILES: Cc1nn(c(c1)N)Cc1ccccc1Cl
• InChI: InChI=1S/C11H12ClN3/c1-8-6-11(13)15(14-8)7-9-4-2-3-5-10(9)12/h2-6H,7,13H2,1H3
• InChIKey: LGFWCIXEKFJEIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3524-40-1
• MDL Number: MFCD08457418
• PubChem SID: 160998758
• PubChem CID: 16394865

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.096216
• LogD (pH = 7.4): 2.1210332
• Log P: 2.1213589
• Molar Refractivity: 72.924 cm^3
• Polarizability: 23.254364 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