propan-2-yl 2-(4-formyl-3,5-dimethyl-1H-pyrazol-1-yl)acetate

• ChemBase ID: 245762
• Molecular Formular: C11H16N2O3
• Molecular Mass: 224.25634
• Monoisotopic Mass: 224.11609238
• SMILES: n1(nc(c(c1C)C=O)C)CC(=O)OC(C)C
• Canonical SMILES: O=Cc1c(C)nn(c1C)CC(=O)OC(C)C
• InChI: InChI=1S/C11H16N2O3/c1-7(2)16-11(15)5-13-9(4)10(6-14)8(3)12-13/h6-7H,5H2,1-4H3
• InChIKey: COQPMFDTWRVXOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-(4-formyl-3,5-dimethyl-1H-pyrazol-1-yl)acetate
• IUPAC Traditional name: isopropyl 2-(4-formyl-3,5-dimethylpyrazol-1-yl)acetate
• Synonyms: propan-2-yl 2-(4-formyl-3,5-dimethyl-1H-pyrazol-1-yl)acetate

Database IDs

• MDL Number: MFCD16073184
• PubChem SID: 164301672
• PubChem CID: 61670923

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.84125584
• LogD (pH = 7.4): 0.8417932
• Log P: 0.84180003
• Molar Refractivity: 71.3077 cm^3
• Polarizability: 22.582642 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.337

Product Information

• Purity: 95%