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

• ChemBase ID: 81733
• Molecular Formular: C12H17N3O4
• Molecular Mass: 267.28108
• Monoisotopic Mass: 267.12190604
• SMILES: n1(c(ccn1)NC=C(C(=O)OCC)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C(=CNc1ccnn1C)C(=O)OCC
• InChI: InChI=1S/C12H17N3O4/c1-4-18-11(16)9(12(17)19-5-2)8-13-10-6-7-14-15(10)3/h6-8,13H,4-5H2,1-3H3
• InChIKey: AZJHGCZMCJWWTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01570152
• PubChem SID: 162068852
• PubChem CID: 2777690

CALCULATED PROPERTIES

• Acid pKa: 10.763221
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9529409
• LogD (pH = 7.4): 0.95311826
• Log P: 0.95330155
• Molar Refractivity: 80.526 cm^3
• Polarizability: 26.143267 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true