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

• ChemBase ID: 43276
• Molecular Formular: C9H8BrN3
• Molecular Mass: 238.08392
• Monoisotopic Mass: 236.99015927
• SMILES: c1(c(c[nH]n1)N)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1n[nH]cc1N
• InChI: InChI=1S/C9H8BrN3/c10-7-3-1-6(2-4-7)9-8(11)5-12-13-9/h1-5H,11H2,(H,12,13)
• InChIKey: HCQTVTWAYCKVBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-1H-pyrazol-4-amine
• IUPAC Traditional name: 3-(4-bromophenyl)-1H-pyrazol-4-amine
• Synonyms: 3-(4-Bromophenyl)-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD10758068
• PubChem SID: 162048039
• PubChem CID: 13303430

CALCULATED PROPERTIES

• Acid pKa: 18.20373
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2502477
• LogD (pH = 7.4): 2.2503312
• Log P: 2.250332
• Molar Refractivity: 56.8328 cm^3
• Polarizability: 21.928795 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167 °C; 165-167°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%