ethyl 6-amino-4-(4-methoxyphenyl)-3-methyl-1H,4H-pyrano[2,3-c]pyrazole-5-carboxylate

• ChemBase ID: 60342
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: O1C(=C(C(c2ccc(cc2)OC)c2c1[nH]nc2C)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)C1=C(N)Oc2c(C1c1ccc(cc1)OC)c(C)n[nH]2
• InChI: InChI=1S/C17H19N3O4/c1-4-23-17(21)14-13(10-5-7-11(22-3)8-6-10)12-9(2)19-20-16(12)24-15(14)18/h5-8,13H,4,18H2,1-3H3,(H,19,20)
• InChIKey: LHMYJBUEMRJYKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-amino-4-(4-methoxyphenyl)-3-methyl-1H,4H-pyrano[2,3-c]pyrazole-5-carboxylate
• IUPAC Traditional name: ethyl 6-amino-4-(4-methoxyphenyl)-3-methyl-1H,4H-pyrano[2,3-c]pyrazole-5-carboxylate
• Synonyms: Ethyl 6-amino-4-(4-methoxyphenyl)-3-methyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carboxylate

Database IDs

• MDL Number: MFCD00245329
• PubChem SID: 162026083
• PubChem CID: 3653624

CALCULATED PROPERTIES

• Acid pKa: 10.642387
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9108095
• LogD (pH = 7.4): 1.9117403
• Log P: 1.9119976
• Molar Refractivity: 97.6168 cm^3
• Polarizability: 33.695087 Å^3
• Polar Surface Area: 99.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false