1-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-5-propyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 115631
• Molecular Formular: C13H16N4O3
• Molecular Mass: 276.29114
• Monoisotopic Mass: 276.12224039
• SMILES: c1(n2c(c(cn2)C(=O)O)CCC)[nH]c(=O)cc(n1)CC
• Canonical SMILES: CCCc1c(cnn1c1nc(CC)cc(=O)[nH]1)C(=O)O
• InChI: InChI=1S/C13H16N4O3/c1-3-5-10-9(12(19)20)7-14-17(10)13-15-8(4-2)6-11(18)16-13/h6-7H,3-5H2,1-2H3,(H,19,20)(H,15,16,18)
• InChIKey: CZHPIYCWLHPHFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-5-propyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-propylpyrazole-4-carboxylic acid
• Synonyms: 1-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-5-propyl-1H-pyrazole-4-carboxylic acid

Database IDs

• PubChem SID: 162106974
• PubChem CID: 52903965

CALCULATED PROPERTIES

• Acid pKa: 3.2392645
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.85945725
• LogD (pH = 7.4): -2.0492
• Log P: 1.3912615
• Molar Refractivity: 85.0651 cm^3
• Polarizability: 27.01147 Å^3
• Polar Surface Area: 96.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.27106

Product Information

• Purity: 95+%