1,3-diethyl 2-{[(1,3-dimethyl-1H-pyrazol-5-yl)amino]methylidene}propanedioate

• ChemBase ID: 82473
• Molecular Formular: C13H19N3O4
• Molecular Mass: 281.30766
• Monoisotopic Mass: 281.1375561
• SMILES: n1(c(cc(n1)C)NC=C(C(=O)OCC)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C(=CNc1cc(nn1C)C)C(=O)OCC
• InChI: InChI=1S/C13H19N3O4/c1-5-19-12(17)10(13(18)20-6-2)8-14-11-7-9(3)15-16(11)4/h7-8,14H,5-6H2,1-4H3
• InChIKey: PFQPORNTOSYJRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-{[(1,3-dimethyl-1H-pyrazol-5-yl)amino]methylidene}propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-{[(2,5-dimethylpyrazol-3-yl)amino]methylidene}propanedioate
• Synonyms: diethyl 2-{[(1,3-dimethyl-1H-pyrazol-5-yl)amino]methylidene}malonate

Database IDs

• CAS Number: 20481-33-8
• MDL Number: MFCD00067953
• PubChem SID: 162069592
• PubChem CID: 2778616

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.081814
• LogD (pH = 7.4): 1.0844603
• Log P: 1.0846717
• Molar Refractivity: 85.1175 cm^3
• Polarizability: 27.89401 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 10.771517