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

• ChemBase ID: 244558
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: c1(c(n(nc1)c1ccncc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cnn(c1C)c1ccncc1
• InChI: InChI=1S/C10H9N3O2/c1-7-9(10(14)15)6-12-13(7)8-2-4-11-5-3-8/h2-6H,1H3,(H,14,15)
• InChIKey: UNNPETGNTMQMGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09702991
• PubChem SID: 164300468
• PubChem CID: 22267819

CALCULATED PROPERTIES

• Acid pKa: 2.8186302
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5180944
• LogD (pH = 7.4): -0.68974704
• Log P: -0.51498115
• Molar Refractivity: 54.6687 cm^3
• Polarizability: 20.61696 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.895

Product Information

• Purity: 95%