1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1H-pyrazol-3-amine

• ChemBase ID: 265955
• Molecular Formular: C12H16N4O
• Molecular Mass: 232.28164
• Monoisotopic Mass: 232.13241115
• SMILES: n1(nc(cc1)N)Cc1c(c(c(cn1)C)OC)C
• Canonical SMILES: COc1c(C)cnc(c1C)Cn1ccc(n1)N
• InChI: InChI=1S/C12H16N4O/c1-8-6-14-10(9(2)12(8)17-3)7-16-5-4-11(13)15-16/h4-6H,7H2,1-3H3,(H2,13,15)
• InChIKey: GYZIXLPGIYGTBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]pyrazol-3-amine
• Synonyms: 1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD12603147
• PubChem SID: 164321865
• PubChem CID: 47002556

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42250556
• LogD (pH = 7.4): 1.4771918
• Log P: 1.6240815
• Molar Refractivity: 78.4544 cm^3
• Polarizability: 24.773722 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 1.301

Product Information

• Purity: 95%