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

• ChemBase ID: 246832
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: n1(nc(cc1C)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(cc1C)N
• InChI: InChI=1S/C11H13N3O/c1-8-7-11(12)13-14(8)9-3-5-10(15-2)6-4-9/h3-7H,1-2H3,(H2,12,13)
• InChIKey: LRRKUEBIDLOQBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11878530
• PubChem SID: 164302742
• PubChem CID: 23165067

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8590853
• LogD (pH = 7.4): 1.866392
• Log P: 1.866486
• Molar Refractivity: 61.0465 cm^3
• Polarizability: 22.812218 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 1.669

Product Information

• Purity: 95%