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

• ChemBase ID: 30176
• Molecular Formular: C9H8ClN3
• Molecular Mass: 193.63292
• Monoisotopic Mass: 193.04067495
• SMILES: c1c(n[nH]c1N)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1n[nH]c(c1)N
• InChI: InChI=1S/C9H8ClN3/c10-7-3-1-2-6(4-7)8-5-9(11)13-12-8/h1-5H,(H3,11,12,13)
• InChIKey: HLKDVENNWRMMOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 208519-09-9
• MDL Number: MFCD02664265
• PubChem SID: 160993483
• PubChem CID: 3820802

CALCULATED PROPERTIES

• Acid pKa: 14.260958
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1704473
• LogD (pH = 7.4): 2.1748586
• Log P: 2.1749153
• Molar Refractivity: 53.2681 cm^3
• Polarizability: 21.078903 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C; 138 - 140 °C; 138-140°C
• Partition Coefficient: 2.822
• Hydrophobicity(logP): 2.708

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%