1-[(2-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-amine

• ChemBase ID: 57432
• Molecular Formular: C11H12ClN3
• Molecular Mass: 221.68608
• Monoisotopic Mass: 221.07197508
• SMILES: n1(c(c(cn1)C)N)Cc1ccccc1Cl
• Canonical SMILES: Clc1ccccc1Cn1ncc(c1N)C
• InChI: InChI=1S/C11H12ClN3/c1-8-6-14-15(11(8)13)7-9-4-2-3-5-10(9)12/h2-6H,7,13H2,1H3
• InChIKey: KLMAUNDTLYRLNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1015845-68-7
• MDL Number: MFCD08457375
• PubChem SID: 162062195
• PubChem CID: 28064348

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4992914
• LogD (pH = 7.4): 2.5033581
• Log P: 2.50341
• Molar Refractivity: 73.3737 cm^3
• Polarizability: 23.256908 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