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

• ChemBase ID: 39993
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: c1(c([nH]nc1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cn[nH]c1N
• InChI: InChI=1S/C10H11N3O/c1-14-8-4-2-7(3-5-8)9-6-12-13-10(9)11/h2-6H,1H3,(H3,11,12,13)
• InChIKey: KMQAYHNPVNGXMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 93439-79-3
• MDL Number: MFCD06825218; MFCD00141526
• PubChem SID: 161003300
• PubChem CID: 2766938

CALCULATED PROPERTIES

• Acid pKa: 14.155721
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0250351
• LogD (pH = 7.4): 1.0273197
• Log P: 1.027349
• Molar Refractivity: 55.2985 cm^3
• Polarizability: 21.741943 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206 °C; 204-206°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%