3-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 31495
• Molecular Formular: C12H16N4O2
• Molecular Mass: 248.28104
• Monoisotopic Mass: 248.12732577
• SMILES: c1(c(n(nc1C)C(C)C)C)c1cc([nH]n1)C(=O)O
• Canonical SMILES: CC(n1nc(c(c1C)c1n[nH]c(c1)C(=O)O)C)C
• InChI: InChI=1S/C12H16N4O2/c1-6(2)16-8(4)11(7(3)15-16)9-5-10(12(17)18)14-13-9/h5-6H,1-4H3,(H,13,14)(H,17,18)
• InChIKey: YLRUIZVZRUFWDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(1-isopropyl-3,5-dimethylpyrazol-4-yl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 1'-Isopropyl-3',5'-dimethyl-1H,1'H-3,4'-bipyrazole-5-carboxylic acid; 1'-Isopropyl-3',5'-dimethyl-1H,1'H-[3,4']-bipyrazolyl-5-carboxylic acid; 1'-isopropyl-3',5'-dimethyl-1H,1'H-[3,4'-bipyrazole]-5-carboxylic acid

Database IDs

• MDL Number: MFCD07791993
• PubChem SID: 160994802
• PubChem CID: 6501003

CALCULATED PROPERTIES

• Acid pKa: 3.571014
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5865966
• LogD (pH = 7.4): -1.9590839
• Log P: 1.0773848
• Molar Refractivity: 79.4553 cm^3
• Polarizability: 26.213663 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.392

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%