methyl 4-bromo-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxylate

• ChemBase ID: 120760
• Molecular Formular: C11H13BrN4O2
• Molecular Mass: 313.15052
• Monoisotopic Mass: 312.02218768
• SMILES: c1(c2c(nn(c2C)C)C)c(c([nH]n1)C(=O)OC)Br
• Canonical SMILES: COC(=O)c1[nH]nc(c1Br)c1c(C)nn(c1C)C
• InChI: InChI=1S/C11H13BrN4O2/c1-5-7(6(2)16(3)15-5)9-8(12)10(14-13-9)11(17)18-4/h1-4H3,(H,13,14)
• InChIKey: KZOOIYBKMIMEMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215113
• PubChem CID: 56723898

CALCULATED PROPERTIES

• Acid pKa: 7.322341
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7542428
• LogD (pH = 7.4): 1.4324301
• Log P: 1.7615278
• Molar Refractivity: 82.6798 cm^3
• Polarizability: 27.500088 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true