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

C21H28N2O7 — CID 162397090

IUPACdiethyl 8-(2,4-dimethoxyphenyl)-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)cc2OC)N2C(=O)CCN2C1
InChIInChI=1S/C21H28N2O7/c1-5-29-19(25)21(20(26)30-6-2)12-16(23-18(24)9-10-22(23)13-21)15-8-7-14(27-3)11-17(15)28-4/h7-8,11,16H,5-6,9-10,12-13H2,1-4H3
InChIKeyMYAKUPAMMFBVOA-UHFFFAOYSA-N
MW420.46 g/mol
LogP1.71
Rot. Bonds7

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

diethyl 8-(2,4-dimethoxyphenyl)-1-oxo-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate (PubChem CID 162397090) has the molecular formula C21H28N2O7 and a molecular weight of 420.46 g/mol. Its IUPAC name is diethyl 8-(2,4-dimethoxyphenyl)-1-oxo-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 8-(2,4-dimethoxyphenyl)-1-oxo-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate
PubChem CID162397090
Molecular FormulaC21H28N2O7
Molecular Weight420.46 g/mol
Exact Mass420.19
IUPAC Namediethyl 8-(2,4-dimethoxyphenyl)-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)cc2OC)N2C(=O)CCN2C1
InChIInChI=1S/C21H28N2O7/c1-5-29-19(25)21(20(26)30-6-2)12-16(23-18(24)9-10-22(23)13-21)15-8-7-14(27-3)11-17(15)28-4/h7-8,11,16H,5-6,9-10,12-13H2,1-4H3
InChIKeyMYAKUPAMMFBVOA-UHFFFAOYSA-N
XLogP1.71
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2,4-dimethoxyphenyl)-1-oxo-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate?
The IUPAC name of diethyl 8-(2,4-dimethoxyphenyl)-1-oxo-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate (CID 162397090) is diethyl 8-(2,4-dimethoxyphenyl)-1-oxo-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate.
What is the SMILES notation for diethyl 8-(2,4-dimethoxyphenyl)-1-oxo-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate?
The canonical SMILES for diethyl 8-(2,4-dimethoxyphenyl)-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)cc2OC)N2C(=O)CCN2C1.
What is the InChIKey of diethyl 8-(2,4-dimethoxyphenyl)-1-oxo-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate?
The InChIKey is MYAKUPAMMFBVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O7/c1-5-29-19(25)21(20(26)30-6-2)12-16(23-18(24)9-10-22(23)13-21)15-8-7-14(27-3)11-17(15)28-4/h7-8,11,16H,5-6,9-10,12-13H2,1-4H3.
What are the key properties of diethyl 8-(2,4-dimethoxyphenyl)-1-oxo-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate?
diethyl 8-(2,4-dimethoxyphenyl)-1-oxo-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate has a molecular weight of 420.46 g/mol, XLogP of 1.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 8-(2,4-dimethoxyphenyl)-1-oxo-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate is sourced from PubChem (CID 162397090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).