3-(methoxymethyl)-4-(4-methylphenyl)-1H-pyrazol-5-amine

• ChemBase ID: 122836
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: c1(c([nH]nc1COC)N)c1ccc(cc1)C
• Canonical SMILES: COCc1n[nH]c(c1c1ccc(cc1)C)N
• InChI: InChI=1S/C12H15N3O/c1-8-3-5-9(6-4-8)11-10(7-16-2)14-15-12(11)13/h3-6H,7H2,1-2H3,(H3,13,14,15)
• InChIKey: BCXAJARIERXCKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxymethyl)-4-(4-methylphenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(methoxymethyl)-4-(4-methylphenyl)-2H-pyrazol-3-amine
• Synonyms: 3-(methoxymethyl)-4-(p-tolyl)-1H-pyrazol-5-amine

Database IDs

• PubChem SID: 162217189
• PubChem CID: 17606061

CALCULATED PROPERTIES

• Acid pKa: 13.945387
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6552072
• LogD (pH = 7.4): 1.655684
• Log P: 1.6556902
• Molar Refractivity: 64.9214 cm^3
• Polarizability: 25.368248 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true