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

• ChemBase ID: 37033
• Molecular Formular: C12H11N3O2
• Molecular Mass: 229.23464
• Monoisotopic Mass: 229.08512661
• SMILES: [nH]1cc(c(n1)c1ccc(c(c1)OC)OC)C#N
• Canonical SMILES: COc1cc(ccc1OC)c1n[nH]cc1C#N
• InChI: InChI=1S/C12H11N3O2/c1-16-10-4-3-8(5-11(10)17-2)12-9(6-13)7-14-15-12/h3-5,7H,1-2H3,(H,14,15)
• InChIKey: BHRZNAQUASSHRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028073
• PubChem SID: 161000340
• PubChem CID: 25220441

CALCULATED PROPERTIES

• Acid pKa: 13.237469
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8512299
• LogD (pH = 7.4): 1.8512582
• Log P: 1.8512591
• Molar Refractivity: 63.1576 cm^3
• Polarizability: 24.954058 Å^3
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false