5-(2,5-dimethyl-1H-pyrrol-1-yl)-1-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 261773
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: c1(c(cnn1C)C(=O)O)n1c(ccc1C)C
• Canonical SMILES: Cn1ncc(c1n1c(C)ccc1C)C(=O)O
• InChI: InChI=1S/C11H13N3O2/c1-7-4-5-8(2)14(7)10-9(11(15)16)6-12-13(10)3/h4-6H,1-3H3,(H,15,16)
• InChIKey: KRNXOJQIIODTAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,5-dimethyl-1H-pyrrol-1-yl)-1-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxylic acid
• Synonyms: 5-(2,5-dimethyl-1H-pyrrol-1-yl)-1-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09703011
• PubChem SID: 164317683
• PubChem CID: 20983227

CALCULATED PROPERTIES

• Acid pKa: 3.5043225
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7723107
• LogD (pH = 7.4): -3.1884017
• Log P: 0.071086735
• Molar Refractivity: 81.5227 cm^3
• Polarizability: 22.098227 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.435

Product Information

• Purity: 95%