3-(4-methoxyphenyl)-5-methyl-1H-pyrazole

• ChemBase ID: 41964
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: n1c(cc([nH]1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C
• InChI: InChI=1S/C11H12N2O/c1-8-7-11(13-12-8)9-3-5-10(14-2)6-4-9/h3-7H,1-2H3,(H,12,13)
• InChIKey: HTQPUPKIHDBCEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-5-methyl-1H-pyrazole
• IUPAC Traditional name: 3-(4-methoxyphenyl)-5-methyl-1H-pyrazole
• Synonyms: Methyl 4-(5-methyl-1H-pyrazol-3-yl)phenyl ether

Database IDs

• CAS Number: 23263-96-9
• MDL Number: MFCD03934061
• PubChem SID: 162046727
• PubChem CID: 2764201

CALCULATED PROPERTIES

• Acid pKa: 14.967391
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3518293
• LogD (pH = 7.4): 2.3523884
• Log P: 2.3523955
• Molar Refractivity: 56.1225 cm^3
• Polarizability: 22.390738 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87 °C; 85-87°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%