4-(4-chlorophenyl)-3-ethyl-1H-pyrazol-5-amine

• ChemBase ID: 122658
• Molecular Formular: C11H12ClN3
• Molecular Mass: 221.68608
• Monoisotopic Mass: 221.07197508
• SMILES: c1(c([nH]nc1CC)N)c1ccc(cc1)Cl
• Canonical SMILES: CCc1n[nH]c(c1c1ccc(cc1)Cl)N
• InChI: InChI=1S/C11H12ClN3/c1-2-9-10(11(13)15-14-9)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3,(H3,13,14,15)
• InChIKey: OCZUWMUQUXMFMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-3-ethyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-(4-chlorophenyl)-5-ethyl-2H-pyrazol-3-amine
• Synonyms: 4-(4-chlorophenyl)-3-ethyl-1H-pyrazol-5-amine

Database IDs

• PubChem SID: 162217011
• PubChem CID: 16653084

CALCULATED PROPERTIES

• Acid pKa: 14.79776
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6053576
• LogD (pH = 7.4): 2.6207707
• Log P: 2.620971
• Molar Refractivity: 62.8585 cm^3
• Polarizability: 24.683983 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true