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

• ChemBase ID: 18636
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: c1(c(n[nH]c1N)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1C)N
• InChI: InChI=1S/C11H13N3O/c1-7-10(13-14-11(7)12)8-3-5-9(15-2)6-4-8/h3-6H,1-2H3,(H3,12,13,14)
• InChIKey: JTBSZPCRBPBGBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08144087
• PubChem SID: 160981943
• PubChem CID: 6484150

CALCULATED PROPERTIES

• Acid pKa: 15.595924
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9191221
• LogD (pH = 7.4): 1.9265255
• Log P: 1.9266207
• Molar Refractivity: 59.9677 cm^3
• Polarizability: 23.508055 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false