ethyl 5-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazole-3-carboxylate

• ChemBase ID: 122245
• Molecular Formular: C13H18N4O2
• Molecular Mass: 262.30762
• Monoisotopic Mass: 262.14297584
• SMILES: c1(c2cc(n[nH]2)C(=O)OCC)c(nn(c1C)CC)C
• Canonical SMILES: CCOC(=O)c1n[nH]c(c1)c1c(C)nn(c1C)CC
• InChI: InChI=1S/C13H18N4O2/c1-5-17-9(4)12(8(3)16-17)10-7-11(15-14-10)13(18)19-6-2/h7H,5-6H2,1-4H3,(H,14,15)
• InChIKey: MXIRNVJFUPRYBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-3-carboxylate
• Synonyms: ethyl 1'-ethyl-3',5'-dimethyl-1'H,2H-[3,4'-bipyrazole]-5-carboxylate

Database IDs

• PubChem SID: 162216598
• PubChem CID: 16394846

CALCULATED PROPERTIES

• Acid pKa: 8.937379
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5050871
• LogD (pH = 7.4): 1.4942628
• Log P: 1.506391
• Molar Refractivity: 84.5542 cm^3
• Polarizability: 28.296488 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true