1-(4,6-dimethylpyrimidin-2-yl)-3-(propan-2-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 283337
• Molecular Formular: C13H16N4O2
• Molecular Mass: 260.29174
• Monoisotopic Mass: 260.12732577
• SMILES: c1(c(nn(c2nc(cc(n2)C)C)c1)C(C)C)C(=O)O
• Canonical SMILES: Cc1cc(C)nc(n1)n1nc(c(c1)C(=O)O)C(C)C
• InChI: InChI=1S/C13H16N4O2/c1-7(2)11-10(12(18)19)6-17(16-11)13-14-8(3)5-9(4)15-13/h5-7H,1-4H3,(H,18,19)
• InChIKey: NPBXBBAUERRGNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,6-dimethylpyrimidin-2-yl)-3-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(4,6-dimethylpyrimidin-2-yl)-3-isopropylpyrazole-4-carboxylic acid
• Synonyms: 1-(4,6-dimethylpyrimidin-2-yl)-3-(propan-2-yl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD12633281
• PubChem SID: 180668868
• PubChem CID: 43324259

CALCULATED PROPERTIES

• Acid pKa: 3.1987035
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.18089306
• LogD (pH = 7.4): -1.3383099
• Log P: 2.1095555
• Molar Refractivity: 71.2621 cm^3
• Polarizability: 26.30277 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 1.129

Product Information

• Purity: 95%