1,3-dimethyl-5-(pyridin-3-yloxy)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 235762
• Molecular Formular: C11H11N3O3
• Molecular Mass: 233.22334
• Monoisotopic Mass: 233.08004123
• SMILES: c1(c(c(nn1C)C)C(=O)O)Oc1cnccc1
• Canonical SMILES: Cn1nc(c(c1Oc1cccnc1)C(=O)O)C
• InChI: InChI=1S/C11H11N3O3/c1-7-9(11(15)16)10(14(2)13-7)17-8-4-3-5-12-6-8/h3-6H,1-2H3,(H,15,16)
• InChIKey: UCADPYGTXRQUBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-(pyridin-3-yloxy)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1,3-dimethyl-5-(pyridin-3-yloxy)pyrazole-4-carboxylic acid
• Synonyms: 1,3-dimethyl-5-(pyridin-3-yloxy)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11182949
• PubChem SID: 164291672
• PubChem CID: 43144906

CALCULATED PROPERTIES

• Acid pKa: 3.8250606
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9803157
• LogD (pH = 7.4): -2.5935369
• Log P: -0.2413266
• Molar Refractivity: 70.1463 cm^3
• Polarizability: 22.500061 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.401

Product Information

• Purity: 95%