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

• ChemBase ID: 17168
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: c1(c2ccc(cc2)OC)cc(n(n1)C)N
• Canonical SMILES: COc1ccc(cc1)c1nn(c(c1)N)C
• InChI: InChI=1S/C11H13N3O/c1-14-11(12)7-10(13-14)8-3-5-9(15-2)6-4-8/h3-7H,12H2,1-2H3
• InChIKey: OSVZDKNTAGWKQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 92469-35-7
• MDL Number: MFCD03407434
• PubChem SID: 160980475
• PubChem CID: 6484153

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5328109
• LogD (pH = 7.4): 1.536824
• Log P: 1.5368754
• Molar Refractivity: 70.1425 cm^3
• Polarizability: 23.50443 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false