6-methyl-3-(1H-pyrazol-3-yl)-3,4-dihydro-2H-pyran-2,4-dione

• ChemBase ID: 122965
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: C1(=O)C(C(=O)C=C(O1)C)c1n[nH]cc1
• Canonical SMILES: CC1=CC(=O)C(C(=O)O1)c1cc[nH]n1
• InChI: InChI=1S/C9H8N2O3/c1-5-4-7(12)8(9(13)14-5)6-2-3-10-11-6/h2-4,8H,1H3,(H,10,11)
• InChIKey: KROXEOZJGAFQCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3-(1H-pyrazol-3-yl)-3,4-dihydro-2H-pyran-2,4-dione
• IUPAC Traditional name: 6-methyl-3-(1H-pyrazol-3-yl)-3H-pyran-2,4-dione
• Synonyms: 6-methyl-3-(1H-pyrazol-3-yl)-2H-pyran-2,4(3H)-dione

Database IDs

• PubChem SID: 162217318
• PubChem CID: 42648467

CALCULATED PROPERTIES

• Acid pKa: 0.5929037
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.74556154
• LogD (pH = 7.4): -2.0695398
• Log P: 0.7377247
• Molar Refractivity: 49.4761 cm^3
• Polarizability: 18.13037 Å^3
• Polar Surface Area: 72.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true