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

• ChemBase ID: 17651
• Molecular Formular: C13H16N4O2
• Molecular Mass: 260.29174
• Monoisotopic Mass: 260.12732577
• SMILES: c1(c2c(n(nc2C)CC(=C)C)C)cc([nH]n1)C(=O)O
• Canonical SMILES: CC(=C)Cn1nc(c(c1C)c1n[nH]c(c1)C(=O)O)C
• InChI: InChI=1S/C13H16N4O2/c1-7(2)6-17-9(4)12(8(3)16-17)10-5-11(13(18)19)15-14-10/h5H,1,6H2,2-4H3,(H,14,15)(H,18,19)
• InChIKey: DRPHFKGUEQLNCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3,5-dimethyl-1-(2-methylprop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-[3,5-dimethyl-1-(2-methylprop-2-en-1-yl)pyrazol-4-yl]-2H-pyrazole-3-carboxylic acid
• Synonyms: 3',5'-dimethyl-1'-(2-methylprop-2-en-1-yl)-1H,1'H-3,4'-bipyrazole-5-carboxylic acid; 3',5'-dimethyl-1'-(2-methylallyl)-1H,1'H-[3,4'-bipyrazole]-5-carboxylic acid; 3',5'-Dimethyl-1'-(2-methyl-allyl)-1H,1'H-[3,4']-bipyrazolyl-5-carboxylic acid

Database IDs

• MDL Number: MFCD07186520
• PubChem SID: 160980958
• PubChem CID: 3163614

CALCULATED PROPERTIES

• Acid pKa: 3.5684679
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.38534176
• LogD (pH = 7.4): -1.7578561
• Log P: 1.2843242
• Molar Refractivity: 83.7326 cm^3
• Polarizability: 27.886915 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.29

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%