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

• ChemBase ID: 35398
• Molecular Formular: C9H8ClN3
• Molecular Mass: 193.63292
• Monoisotopic Mass: 193.04067495
• SMILES: c1(c([nH]nc1)N)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1cn[nH]c1N
• InChI: InChI=1S/C9H8ClN3/c10-7-3-1-6(2-4-7)8-5-12-13-9(8)11/h1-5H,(H3,11,12,13)
• InChIKey: CTDDRNREDMYWMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40545-65-1
• MDL Number: MFCD00231866
• PubChem SID: 160998705
• PubChem CID: 218417

CALCULATED PROPERTIES

• Acid pKa: 14.057674
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7867815
• LogD (pH = 7.4): 1.789036
• Log P: 1.7890649
• Molar Refractivity: 53.6401 cm^3
• Polarizability: 21.07756 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%