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

• ChemBase ID: 31233
• Molecular Formular: C10H12ClN3O
• Molecular Mass: 225.67478
• Monoisotopic Mass: 225.0668897
• SMILES: c1c(n[nH]c1N)c1cc(OC)ccc1.Cl
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)N.Cl
• InChI: InChI=1S/C10H11N3O.ClH/c1-14-8-4-2-3-7(5-8)9-6-10(11)13-12-9;/h2-6H,1H3,(H3,11,12,13);1H
• InChIKey: IXRIPOUUDUXBOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-1H-pyrazol-5-amine hydrochloride
• IUPAC Traditional name: 5-(3-methoxyphenyl)-2H-pyrazol-3-amine hydrochloride
• Synonyms: 5-(3-Methoxy-phenyl)-2H-pyrazol-3-ylamine hydrochloride

Database IDs

• MDL Number: MFCD05256460
• PubChem SID: 160994540
• PubChem CID: 16495439

CALCULATED PROPERTIES

• Acid pKa: 14.24964
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4088774
• 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

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false