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

• ChemBase ID: 278311
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: c1c([nH]nc1NC)c1ccc(cc1)OC
• Canonical SMILES: CNc1n[nH]c(c1)c1ccc(cc1)OC
• InChI: InChI=1S/C11H13N3O/c1-12-11-7-10(13-14-11)8-3-5-9(15-2)6-4-8/h3-7H,1-2H3,(H2,12,13,14)
• InChIKey: DOTSDWRKOSVFKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17282969
• PubChem SID: 164334221
• PubChem CID: 13582897

CALCULATED PROPERTIES

• Acid pKa: 15.185256
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7468522
• LogD (pH = 7.4): 1.7541271
• Log P: 1.7542207
• Molar Refractivity: 61.7296 cm^3
• Polarizability: 23.574787 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 2.722

Product Information

• Purity: 95%