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

• ChemBase ID: 118567
• Molecular Formular: C12H14N4O3
• Molecular Mass: 262.26456
• Monoisotopic Mass: 262.10659033
• SMILES: c1(n2c(c(cn2)C(=O)O)CCC)[nH]c(=O)cc(n1)C
• Canonical SMILES: CCCc1c(cnn1c1nc(C)cc(=O)[nH]1)C(=O)O
• InChI: InChI=1S/C12H14N4O3/c1-3-4-9-8(11(18)19)6-13-16(9)12-14-7(2)5-10(17)15-12/h5-6H,3-4H2,1-2H3,(H,18,19)(H,14,15,17)
• InChIKey: PQRPRTVPEQKDJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107293
• PubChem CID: 56766289

CALCULATED PROPERTIES

• Acid pKa: 3.238777
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3819877
• LogD (pH = 7.4): -2.571724
• Log P: 0.86873907
• Molar Refractivity: 80.5411 cm^3
• Polarizability: 25.185904 Å^3
• Polar Surface Area: 96.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.79606

Product Information

• Purity: 95+%