4-(2-hydroxypropyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 124030
• Molecular Formular: C7H10N2O4
• Molecular Mass: 186.1653
• Monoisotopic Mass: 186.06405681
• SMILES: c1(c(c(=O)[nH][nH]1)CC(O)C)C(=O)O
• Canonical SMILES: CC(Cc1c(=O)[nH][nH]c1C(=O)O)O
• InChI: InChI=1S/C7H10N2O4/c1-3(10)2-4-5(7(12)13)8-9-6(4)11/h3,10H,2H2,1H3,(H,12,13)(H2,8,9,11)
• InChIKey: XIAUIPUBJGVUDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-hydroxypropyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-(2-hydroxypropyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid
• Synonyms: 4-(2-hydroxypropyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11101105
• PubChem SID: 162218383
• PubChem CID: 42961321

CALCULATED PROPERTIES

• Acid pKa: 3.1116946
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.1790388
• LogD (pH = 7.4): -4.5778885
• Log P: -1.3591874
• Molar Refractivity: 54.2525 cm^3
• Polarizability: 16.336329 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.952

Product Information

• Purity: 95%