1-[(4-methoxyphenyl)methyl]-3-methyl-1H-pyrazol-5-amine hydrochloride

• ChemBase ID: 278985
• Molecular Formular: C12H16ClN3O
• Molecular Mass: 253.72794
• Monoisotopic Mass: 253.09818983
• SMILES: n1(c(cc(n1)C)N)Cc1ccc(cc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)Cn1nc(cc1N)C.Cl
• InChI: InChI=1S/C12H15N3O.ClH/c1-9-7-12(13)15(14-9)8-10-3-5-11(16-2)6-4-10;/h3-7H,8,13H2,1-2H3;1H
• InChIKey: WQNQCGONNLDEFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20233567
• PubChem SID: 164334895
• PubChem CID: 54595076

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3344712
• LogD (pH = 7.4): 1.3593168
• Log P: 1.359643
• Molar Refractivity: 74.5824 cm^3
• Polarizability: 23.90026 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.767

Product Information

• Purity: 95%