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

• ChemBase ID: 42879
• Molecular Formular: C9H8ClN3
• Molecular Mass: 193.63292
• Monoisotopic Mass: 193.04067495
• SMILES: c1(c(c[nH]n1)N)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1N
• InChI: InChI=1S/C9H8ClN3/c10-7-3-1-6(2-4-7)9-8(11)5-12-13-9/h1-5H,11H2,(H,12,13)
• InChIKey: LFSLUVMNIIJPQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 91857-91-9
• MDL Number: MFCD10758055
• PubChem SID: 162047642
• PubChem CID: 13303421

CALCULATED PROPERTIES

• Acid pKa: 18.2071
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0855389
• LogD (pH = 7.4): 2.085623
• Log P: 2.0856242
• Molar Refractivity: 54.0148 cm^3
• Polarizability: 21.084908 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138 °C; 136-138°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%