1-methyl-3-(pyridin-4-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 263231
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: c1(c(nn(c1)C)c1ccncc1)C(=O)O
• Canonical SMILES: Cn1cc(c(n1)c1ccncc1)C(=O)O
• InChI: InChI=1S/C10H9N3O2/c1-13-6-8(10(14)15)9(12-13)7-2-4-11-5-3-7/h2-6H,1H3,(H,14,15)
• InChIKey: SXFFRRVYLAKLES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(pyridin-4-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-methyl-3-(pyridin-4-yl)pyrazole-4-carboxylic acid
• Synonyms: 1-methyl-3-(pyridin-4-yl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11180222
• PubChem SID: 164319141
• PubChem CID: 43141390

CALCULATED PROPERTIES

• Acid pKa: 3.0005002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1916201
• LogD (pH = 7.4): -2.520955
• Log P: 0.16896492
• Molar Refractivity: 64.8249 cm^3
• Polarizability: 21.285688 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.081

Product Information

• Purity: 95%