3-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 118686
• Molecular Formular: C15H14N4O2
• Molecular Mass: 282.29726
• Monoisotopic Mass: 282.11167571
• SMILES: c1(c(n(nc1C)c1ccccc1)C)c1cc([nH]n1)C(=O)O
• Canonical SMILES: Cc1nn(c(c1c1n[nH]c(c1)C(=O)O)C)c1ccccc1
• InChI: InChI=1S/C15H14N4O2/c1-9-14(12-8-13(15(20)21)17-16-12)10(2)19(18-9)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,16,17)(H,20,21)
• InChIKey: OPVDRIOAZSEKCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 3',5'-dimethyl-1'-phenyl-1H,1'H-3,4'-bipyrazole-5-carboxylic acid; 3',5'-dimethyl-1'-phenyl-1H,1'H-[3,4'-bipyrazole]-5-carboxylic acid

Database IDs

• MDL Number: MFCD03030175
• PubChem SID: 162098619
• PubChem CID: 664981

CALCULATED PROPERTIES

• Acid pKa: 3.5268664
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2984496
• LogD (pH = 7.4): -1.0744983
• Log P: 2.0673428
• Molar Refractivity: 79.7462 cm^3
• Polarizability: 31.03013 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.243

Product Information

• Purity: 95+%