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

• ChemBase ID: 233970
• Molecular Formular: C9H8N4O2
• Molecular Mass: 204.18542
• Monoisotopic Mass: 204.06472552
• SMILES: [N+](=O)(c1cc(c2cc([nH]n2)N)ccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1n[nH]c(c1)N
• InChI: InChI=1S/C9H8N4O2/c10-9-5-8(11-12-9)6-2-1-3-7(4-6)13(14)15/h1-5H,(H3,10,11,12)
• InChIKey: TWOZXWGNMBEDKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-nitrophenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(3-nitrophenyl)-2H-pyrazol-3-amine
• Synonyms: 3-(3-nitrophenyl)-1H-pyrazol-5-amine; 5-(3-NITRO-PHENYL)-2H-PYRAZOL-3-YLAMINE

Database IDs

• CAS Number: 142338-69-0
• MDL Number: MFCD05261908
• PubChem SID: 164289880
• PubChem CID: 3732106

CALCULATED PROPERTIES

• Acid pKa: 14.183463
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5072036
• LogD (pH = 7.4): 1.5108085
• Log P: 1.5108547
• Molar Refractivity: 54.7838 cm^3
• Polarizability: 21.079569 Å^3
• Polar Surface Area: 97.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 1.776

Product Information

• Purity: 95%; 98%