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

• ChemBase ID: 31817
• Molecular Formular: C11H13Cl2N3
• Molecular Mass: 258.14702
• Monoisotopic Mass: 257.04865279
• SMILES: c1(c([nH]nc1CC)N)c1cc(Cl)ccc1.Cl
• Canonical SMILES: CCc1n[nH]c(c1c1cccc(c1)Cl)N.Cl
• InChI: InChI=1S/C11H12ClN3.ClH/c1-2-9-10(11(13)15-14-9)7-4-3-5-8(12)6-7;/h3-6H,2H2,1H3,(H3,13,14,15);1H
• InChIKey: ACEITMPUPCDHLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11506615
• PubChem SID: 160995124
• PubChem CID: 45596346

CALCULATED PROPERTIES

• Acid pKa: 14.741968
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6054296
• LogD (pH = 7.4): 2.6207716
• Log P: 2.620971
• Molar Refractivity: 62.8585 cm^3
• Polarizability: 24.684584 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false