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

C22H30N2O8 — CID 162397093

IUPACdiethyl 1-oxo-8-(3,4,5-trimethoxyphenyl)-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(c2cc(OC)c(OC)c(OC)c2)N2C(=O)CCN2C1
InChIInChI=1S/C22H30N2O8/c1-6-31-20(26)22(21(27)32-7-2)12-15(24-18(25)8-9-23(24)13-22)14-10-16(28-3)19(30-5)17(11-14)29-4/h10-11,15H,6-9,12-13H2,1-5H3
InChIKeyVHFSLNMWQIZDPT-UHFFFAOYSA-N
MW450.49 g/mol
LogP1.72
Rot. Bonds8

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

diethyl 1-oxo-8-(3,4,5-trimethoxyphenyl)-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate (PubChem CID 162397093) has the molecular formula C22H30N2O8 and a molecular weight of 450.49 g/mol. Its IUPAC name is diethyl 1-oxo-8-(3,4,5-trimethoxyphenyl)-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-oxo-8-(3,4,5-trimethoxyphenyl)-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate
PubChem CID162397093
Molecular FormulaC22H30N2O8
Molecular Weight450.49 g/mol
Exact Mass450.20
IUPAC Namediethyl 1-oxo-8-(3,4,5-trimethoxyphenyl)-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(c2cc(OC)c(OC)c(OC)c2)N2C(=O)CCN2C1
InChIInChI=1S/C22H30N2O8/c1-6-31-20(26)22(21(27)32-7-2)12-15(24-18(25)8-9-23(24)13-22)14-10-16(28-3)19(30-5)17(11-14)29-4/h10-11,15H,6-9,12-13H2,1-5H3
InChIKeyVHFSLNMWQIZDPT-UHFFFAOYSA-N
XLogP1.72
TPSA103.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 1-oxo-8-(3,4,5-trimethoxyphenyl)-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate?
The IUPAC name of diethyl 1-oxo-8-(3,4,5-trimethoxyphenyl)-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate (CID 162397093) is diethyl 1-oxo-8-(3,4,5-trimethoxyphenyl)-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate.
What is the SMILES notation for diethyl 1-oxo-8-(3,4,5-trimethoxyphenyl)-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate?
The canonical SMILES for diethyl 1-oxo-8-(3,4,5-trimethoxyphenyl)-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(c2cc(OC)c(OC)c(OC)c2)N2C(=O)CCN2C1.
What is the InChIKey of diethyl 1-oxo-8-(3,4,5-trimethoxyphenyl)-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate?
The InChIKey is VHFSLNMWQIZDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O8/c1-6-31-20(26)22(21(27)32-7-2)12-15(24-18(25)8-9-23(24)13-22)14-10-16(28-3)19(30-5)17(11-14)29-4/h10-11,15H,6-9,12-13H2,1-5H3.
What are the key properties of diethyl 1-oxo-8-(3,4,5-trimethoxyphenyl)-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate?
diethyl 1-oxo-8-(3,4,5-trimethoxyphenyl)-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate has a molecular weight of 450.49 g/mol, XLogP of 1.72, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-oxo-8-(3,4,5-trimethoxyphenyl)-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate is sourced from PubChem (CID 162397093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).