(3-formyl-1-phenyl-1H-pyrazol-5-yl)methyl acetate

• ChemBase ID: 84820
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: n1(c2ccccc2)c(cc(n1)C=O)COC(=O)C
• Canonical SMILES: O=Cc1nn(c(c1)COC(=O)C)c1ccccc1
• InChI: InChI=1S/C13H12N2O3/c1-10(17)18-9-13-7-11(8-16)14-15(13)12-5-3-2-4-6-12/h2-8H,9H2,1H3
• InChIKey: YBCSQWIDYPOVCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-formyl-1-phenyl-1H-pyrazol-5-yl)methyl acetate
• IUPAC Traditional name: (5-formyl-2-phenylpyrazol-3-yl)methyl acetate
• Synonyms: (3-formyl-1-phenyl-1H-pyrazol-5-yl)methyl acetate

Database IDs

• MDL Number: MFCD01764640
• PubChem SID: 162071936
• PubChem CID: 2794938

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.039886
• LogD (pH = 7.4): 2.0398865
• Log P: 2.0398865
• Molar Refractivity: 66.4634 cm^3
• Polarizability: 25.598558 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true