3,4-dimethyl-1H,6H-pyrano[2,3-c]pyrazol-6-one

• ChemBase ID: 179798
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: c12c(c(cc(=O)o1)C)c(n[nH]2)C
• Canonical SMILES: Cc1cc(=O)oc2c1c(C)n[nH]2
• InChI: InChI=1S/C8H8N2O2/c1-4-3-6(11)12-8-7(4)5(2)9-10-8/h3H,1-2H3,(H,9,10)
• InChIKey: UDBAEUZEHHETME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-1H,6H-pyrano[2,3-c]pyrazol-6-one
• IUPAC Traditional name: 3,4-dimethyl-1H,6H-pyrano[2,3-c]pyrazol-6-one
• Synonyms: XC-386

Database IDs

• CAS Number: 5203-98-5
• PubChem SID: 164235708
• PubChem CID: 705850

CALCULATED PROPERTIES

• Acid pKa: 11.2673855
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6075973
• LogD (pH = 7.4): 0.60754186
• Log P: 0.6075994
• Molar Refractivity: 43.3628 cm^3
• Polarizability: 16.151087 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Application(s): Analgesic; Antiaggregant; Antiinflammatories