1-(4-methoxyphenyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 114952
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: n1(nc(c(c1C)C=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(c(c1C)C=O)C
• InChI: InChI=1S/C13H14N2O2/c1-9-13(8-16)10(2)15(14-9)11-4-6-12(17-3)7-5-11/h4-8H,1-3H3
• InChIKey: LPRRTGSYYWBDDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(4-methoxyphenyl)-3,5-dimethylpyrazole-4-carbaldehyde
• Synonyms: 1-(4-methoxyphenyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD11938652
• PubChem SID: 162101105
• PubChem CID: 39247763

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9445357
• LogD (pH = 7.4): 1.9448233
• Log P: 1.9448268
• Molar Refractivity: 67.2081 cm^3
• Polarizability: 25.342241 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.934

Product Information

• Purity: 95+%