1-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-amine hydrochloride

• ChemBase ID: 256900
• Molecular Formular: C11H14ClN3O
• Molecular Mass: 239.70136
• Monoisotopic Mass: 239.08253976
• SMILES: n1(c(ccn1)N)Cc1ccc(cc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)Cn1nccc1N.Cl
• InChI: InChI=1S/C11H13N3O.ClH/c1-15-10-4-2-9(3-5-10)8-14-11(12)6-7-13-14;/h2-7H,8,12H2,1H3;1H
• InChIKey: LKEUGWIFUNWRQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-amine hydrochloride
• IUPAC Traditional name: 2-[(4-methoxyphenyl)methyl]pyrazol-3-amine hydrochloride
• Synonyms: 1-(4-methoxybenzyl)-1H-pyrazol-5-amine hydrochloride

Database IDs

• MDL Number: MFCD11099514
• PubChem SID: 164312810
• PubChem CID: 42937513

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2248763
• LogD (pH = 7.4): 1.2282299
• Log P: 1.2282728
• Molar Refractivity: 69.9909 cm^3
• Polarizability: 22.139153 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 1.498

Product Information

• Purity: 95%