3-(4-methoxyphenyl)-1,4-dimethyl-1H-pyrazol-5-amine

• ChemBase ID: 30916
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: c1(c(n(nc1c1ccc(cc1)OC)C)N)C
• Canonical SMILES: COc1ccc(cc1)c1nn(c(c1C)N)C
• InChI: InChI=1S/C12H15N3O/c1-8-11(14-15(2)12(8)13)9-4-6-10(16-3)7-5-9/h4-7H,13H2,1-3H3
• InChIKey: CROFOWWYCVUEOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07643264
• PubChem SID: 160994223
• PubChem CID: 6484240

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.045181
• LogD (pH = 7.4): 2.050232
• Log P: 2.0502968
• Molar Refractivity: 75.1837 cm^3
• Polarizability: 25.270727 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