3-(3,4-dimethoxyphenyl)-1H-pyrazole

• ChemBase ID: 59967
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: n1c(c2cc(c(cc2)OC)OC)cc[nH]1
• Canonical SMILES: COc1cc(ccc1OC)c1n[nH]cc1
• InChI: InChI=1S/C11H12N2O2/c1-14-10-4-3-8(7-11(10)15-2)9-5-6-12-13-9/h3-7H,1-2H3,(H,12,13)
• InChIKey: SKDIDNLXZGTGPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-1H-pyrazole
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-1H-pyrazole
• Synonyms: 3-(3,4-Dimethoxyphenyl)-1H-pyrazole; 3-(3,4-Dimethoxyphenyl)pyrazole

Database IDs

• MDL Number: MFCD02091527
• PubChem SID: 162064730
• PubChem CID: 2736208

CALCULATED PROPERTIES

• Acid pKa: 14.836171
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.994983
• LogD (pH = 7.4): 1.9951607
• Log P: 1.995163
• Molar Refractivity: 57.436 cm^3
• Polarizability: 23.121655 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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