diethyl 8-(4-methoxyphenyl)-1-oxo-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate

C20H26N2O6 — CID 162397092

IUPACdiethyl 8-(4-methoxyphenyl)-1-oxo-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(c2ccc(OC)cc2)N2C(=O)CCN2C1
InChIInChI=1S/C20H26N2O6/c1-4-27-18(24)20(19(25)28-5-2)12-16(14-6-8-15(26-3)9-7-14)22-17(23)10-11-21(22)13-20/h6-9,16H,4-5,10-13H2,1-3H3
InChIKeyZLZDCAOJZKPXFN-UHFFFAOYSA-N
MW390.44 g/mol
LogP1.70
Rot. Bonds6

About diethyl 8-(4-methoxyphenyl)-1-oxo-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate

diethyl 8-(4-methoxyphenyl)-1-oxo-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate (PubChem CID 162397092) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is diethyl 8-(4-methoxyphenyl)-1-oxo-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 8-(4-methoxyphenyl)-1-oxo-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate
PubChem CID162397092
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Namediethyl 8-(4-methoxyphenyl)-1-oxo-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(c2ccc(OC)cc2)N2C(=O)CCN2C1
InChIInChI=1S/C20H26N2O6/c1-4-27-18(24)20(19(25)28-5-2)12-16(14-6-8-15(26-3)9-7-14)22-17(23)10-11-21(22)13-20/h6-9,16H,4-5,10-13H2,1-3H3
InChIKeyZLZDCAOJZKPXFN-UHFFFAOYSA-N
XLogP1.70
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 8-(4-methoxyphenyl)-1-oxo-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate?
The IUPAC name of diethyl 8-(4-methoxyphenyl)-1-oxo-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate (CID 162397092) is diethyl 8-(4-methoxyphenyl)-1-oxo-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate.
What is the SMILES notation for diethyl 8-(4-methoxyphenyl)-1-oxo-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate?
The canonical SMILES for diethyl 8-(4-methoxyphenyl)-1-oxo-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(c2ccc(OC)cc2)N2C(=O)CCN2C1.
What is the InChIKey of diethyl 8-(4-methoxyphenyl)-1-oxo-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate?
The InChIKey is ZLZDCAOJZKPXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-4-27-18(24)20(19(25)28-5-2)12-16(14-6-8-15(26-3)9-7-14)22-17(23)10-11-21(22)13-20/h6-9,16H,4-5,10-13H2,1-3H3.
What are the key properties of diethyl 8-(4-methoxyphenyl)-1-oxo-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate?
diethyl 8-(4-methoxyphenyl)-1-oxo-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate has a molecular weight of 390.44 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 8-(4-methoxyphenyl)-1-oxo-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate is sourced from PubChem (CID 162397092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).