1-methyl-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-4-carboxylic acid

• ChemBase ID: 239085
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: c12c(n(nc1)C)CCOC2C(=O)O
• Canonical SMILES: Cn1ncc2c1CCOC2C(=O)O
• InChI: InChI=1S/C8H10N2O3/c1-10-6-2-3-13-7(8(11)12)5(6)4-9-10/h4,7H,2-3H2,1H3,(H,11,12)
• InChIKey: ZRKYIHMJKMFLOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-methyl-4H,6H,7H-pyrano[4,3-c]pyrazole-4-carboxylic acid
• Synonyms: 1-methyl-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD22392049
• PubChem SID: 164294995
• PubChem CID: 71756327

CALCULATED PROPERTIES

• Acid pKa: 3.2883933
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5375426
• LogD (pH = 7.4): -3.7392523
• Log P: -0.54537636
• Molar Refractivity: 55.6559 cm^3
• Polarizability: 16.775831 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.948

Product Information

• Purity: 95%