1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 123069
• Molecular Formular: C11H14N4O2
• Molecular Mass: 234.25446
• Monoisotopic Mass: 234.11167571
• SMILES: c1(c2cc(n(n2)C)C(=O)O)c(nn(c1C)C)C
• Canonical SMILES: Cc1nn(c(c1c1cc(n(n1)C)C(=O)O)C)C
• InChI: InChI=1S/C11H14N4O2/c1-6-10(7(2)14(3)12-6)8-5-9(11(16)17)15(4)13-8/h5H,1-4H3,(H,16,17)
• InChIKey: FKDWPYRTWAUSSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carboxylic acid
• Synonyms: 1,1',3',5'-tetramethyl-1H,1'H-[3,4'-bipyrazole]-5-carboxylic acid; 1,1',3',5'-tetramethyl-1H,1'H-3,4'-bipyrazole-5-carboxylic acid

Database IDs

• CAS Number: 1170910-12-9
• MDL Number: MFCD11501632
• PubChem SID: 162217422
• PubChem CID: 28284482

CALCULATED PROPERTIES

• Acid pKa: 3.4187045
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4411665
• LogD (pH = 7.4): -2.6616123
• Log P: 0.34077108
• Molar Refractivity: 85.5039 cm^3
• Polarizability: 24.298595 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true