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

• ChemBase ID: 124309
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: c1(c(n(nc1)C)n1cccc1)C(=O)O
• Canonical SMILES: Cn1ncc(c1n1cccc1)C(=O)O
• InChI: InChI=1S/C9H9N3O2/c1-11-8(12-4-2-3-5-12)7(6-10-11)9(13)14/h2-6H,1H3,(H,13,14)
• InChIKey: HVOLMMKQGYDNND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01871363
• PubChem SID: 162218662
• PubChem CID: 15500246

CALCULATED PROPERTIES

• Acid pKa: 3.5065362
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.800301
• LogD (pH = 7.4): -3.2170596
• Log P: 0.04112172
• Molar Refractivity: 71.2233 cm^3
• Polarizability: 18.58803 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.391

Product Information

• Purity: 95%