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

• ChemBase ID: 256216
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: c1(c(n(nc1)c1ncccc1)C(C)C)C(=O)O
• Canonical SMILES: CC(c1c(cnn1c1ccccn1)C(=O)O)C
• InChI: InChI=1S/C12H13N3O2/c1-8(2)11-9(12(16)17)7-14-15(11)10-5-3-4-6-13-10/h3-8H,1-2H3,(H,16,17)
• InChIKey: WIUFBOIAFKALFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09260324
• PubChem SID: 164312126
• PubChem CID: 25631556

CALCULATED PROPERTIES

• Acid pKa: 3.2484374
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07252633
• LogD (pH = 7.4): -1.2602798
• Log P: 2.0459175
• Molar Refractivity: 63.9778 cm^3
• Polarizability: 23.63881 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.436

Product Information

• Purity: 95%