5-(propan-2-yl)-1-(pyridin-4-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 241532
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: n1n(c(cc1C(=O)O)C(C)C)c1ccncc1
• Canonical SMILES: CC(c1cc(nn1c1ccncc1)C(=O)O)C
• InChI: InChI=1S/C12H13N3O2/c1-8(2)11-7-10(12(16)17)14-15(11)9-3-5-13-6-4-9/h3-8H,1-2H3,(H,16,17)
• InChIKey: GHBZCKFXEVHQOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-1-(pyridin-4-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-isopropyl-1-(pyridin-4-yl)pyrazole-3-carboxylic acid
• Synonyms: 5-(propan-2-yl)-1-(pyridin-4-yl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD10002116
• PubChem SID: 164297442
• PubChem CID: 24251879

CALCULATED PROPERTIES

• Acid pKa: 2.7644293
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.75526494
• LogD (pH = 7.4): 0.58893627
• Log P: 0.758217
• Molar Refractivity: 63.2923 cm^3
• Polarizability: 24.29367 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 2.123

Product Information

• Purity: 95%