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

• ChemBase ID: 70289
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: Nc1[nH]nc(c1)c1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)N
• InChI: InChI=1S/C10H11N3O/c1-14-8-4-2-3-7(5-8)9-6-10(11)13-12-9/h2-6H,1H3,(H3,11,12,13)
• InChIKey: KTRHWGYZQAKQQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(3-methoxyphenyl)-2H-pyrazol-3-amine
• Synonyms: 5-(3-Methoxyphenyl)-2H-pyrazol-3-ylamine; 5-(3-METHOXY-PHENYL)-2H-PYRAZOL-3-YLAMINE; 3-(3-methoxyphenyl)-1H-pyrazol-5-amine

Database IDs

• CAS Number: 96799-04-1
• MDL Number: MFCD00122783; MFCD11519239
• PubChem SID: 162036012
• PubChem CID: 3748232

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.4131446
• Log P: 1.4131993
• Molar Refractivity: 54.9265 cm^3
• Polarizability: 21.745295 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.24964
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4088774

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%