3-(2-methoxyphenyl)-1H-pyrazol-5-amine

• ChemBase ID: 78517
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: n1c(c2ccccc2OC)cc([nH]1)N
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)N
• InChI: InChI=1S/C10H11N3O/c1-14-9-5-3-2-4-7(9)8-6-10(11)13-12-8/h2-6H,1H3,(H3,11,12,13)
• InChIKey: QRAXSEJMMGAXBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(2-methoxyphenyl)-2H-pyrazol-3-amine
• Synonyms: 3-(2-methoxyphenyl)-1H-pyrazol-5-amine; 5-(2-Methoxyphenyl)-2H-pyrazol-3-ylamine; 5-Amino-3-(2-methoxyphenyl)-1H-pyrazole

Database IDs

• CAS Number: 149246-82-2
• MDL Number: MFCD02664277
• PubChem SID: 162043283
• PubChem CID: 3240675

CALCULATED PROPERTIES

• Acid pKa: 14.073635
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4107772
• LogD (pH = 7.4): 1.4131687
• Log P: 1.4131993
• Molar Refractivity: 54.9265 cm^3
• Polarizability: 21.749517 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 1.367

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%