1-[(2-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazol-4-amine

• ChemBase ID: 26814
• Molecular Formular: C12H14ClN3
• Molecular Mass: 235.71266
• Monoisotopic Mass: 235.08762514
• SMILES: n1(nc(c(c1C)N)C)Cc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1Cn1nc(c(c1C)N)C
• InChI: InChI=1S/C12H14ClN3/c1-8-12(14)9(2)16(15-8)7-10-5-3-4-6-11(10)13/h3-6H,7,14H2,1-2H3
• InChIKey: MNUSNANEFYOHHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02055747
• PubChem SID: 160990121
• PubChem CID: 608335

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2307136
• LogD (pH = 7.4): 2.2316177
• Log P: 2.2316291
• Molar Refractivity: 78.8204 cm^3
• Polarizability: 25.017536 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