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

• ChemBase ID: 241388
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: n1(nc(cc1C(C)C)C(=O)O)c1ncccc1
• Canonical SMILES: CC(c1cc(nn1c1ccccn1)C(=O)O)C
• InChI: InChI=1S/C12H13N3O2/c1-8(2)10-7-9(12(16)17)14-15(10)11-5-3-4-6-13-11/h3-8H,1-2H3,(H,16,17)
• InChIKey: JBMRPCUQTJIHOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10002086
• PubChem SID: 164297298
• PubChem CID: 24251849

CALCULATED PROPERTIES

• Acid pKa: 3.1826403
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25489727
• LogD (pH = 7.4): -0.88528055
• Log P: 2.4376862
• Molar Refractivity: 63.6058 cm^3
• Polarizability: 23.64408 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 2.123

Product Information

• Purity: 95%