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

• ChemBase ID: 289077
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: Nc1cc(C)nn1Cc1ccc(OC)cc1
• Canonical SMILES: COc1ccc(cc1)Cn1nc(cc1N)C
• InChI: InChI=1S/C12H15N3O/c1-9-7-12(13)15(14-9)8-10-3-5-11(16-2)6-4-10/h3-7H,8,13H2,1-2H3
• InChIKey: NSEQDDGTNOMRHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 949556-61-0
• MDL Number: MFCD03627813
• PubChem SID: 180674608
• PubChem CID: 23377749

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

Product Information

• Purity: 95+%