4-chloro-1-[(4-methylphenyl)methyl]-1H-pyrazol-3-amine

• ChemBase ID: 122269
• Molecular Formular: C11H12ClN3
• Molecular Mass: 221.68608
• Monoisotopic Mass: 221.07197508
• SMILES: c1(c(nn(c1)Cc1ccc(cc1)C)N)Cl
• Canonical SMILES: Cc1ccc(cc1)Cn1cc(c(n1)N)Cl
• InChI: InChI=1S/C11H12ClN3/c1-8-2-4-9(5-3-8)6-15-7-10(12)11(13)14-15/h2-5,7H,6H2,1H3,(H2,13,14)
• InChIKey: OHWILXXDWMPFKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-[(4-methylphenyl)methyl]-1H-pyrazol-3-amine
• IUPAC Traditional name: 4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-amine
• Synonyms: 4-chloro-1-(4-methylbenzyl)-1H-pyrazol-3-amine

Database IDs

• PubChem SID: 162216622
• PubChem CID: 7022265

CALCULATED PROPERTIES

• Acid pKa: 18.36014
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0075932
• LogD (pH = 7.4): 3.0085642
• Log P: 3.0085766
• Molar Refractivity: 74.4339 cm^3
• Polarizability: 23.295269 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true