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

• ChemBase ID: 118774
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: c1(c([nH]nc1C)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1c(N)[nH]nc1C
• InChI: InChI=1S/C11H13N3O/c1-7-10(11(12)14-13-7)8-3-5-9(15-2)6-4-8/h3-6H,1-2H3,(H3,12,13,14)
• InChIKey: OGKYRTBDCGSONH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01470880; MFCD13677197
• PubChem SID: 162102588
• PubChem CID: 867922

CALCULATED PROPERTIES

• Acid pKa: 14.950379
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1387744
• LogD (pH = 7.4): 1.1584623
• Log P: 1.1587192
• Molar Refractivity: 59.89 cm^3
• Polarizability: 23.505367 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.406

Product Information

• Purity: 95+%