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

C20H26N2O8 — CID 162397091

IUPACdimethyl 1-oxo-8-(3,4,5-trimethoxyphenyl)-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(c2cc(OC)c(OC)c(OC)c2)N2C(=O)CCN2C1
InChIInChI=1S/C20H26N2O8/c1-26-14-8-12(9-15(27-2)17(14)28-3)13-10-20(18(24)29-4,19(25)30-5)11-21-7-6-16(23)22(13)21/h8-9,13H,6-7,10-11H2,1-5H3
InChIKeyNWMRTZUXDJQIJM-UHFFFAOYSA-N
MW422.43 g/mol
LogP0.94
Rot. Bonds6

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

dimethyl 1-oxo-8-(3,4,5-trimethoxyphenyl)-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate (PubChem CID 162397091) has the molecular formula C20H26N2O8 and a molecular weight of 422.43 g/mol. Its IUPAC name is dimethyl 1-oxo-8-(3,4,5-trimethoxyphenyl)-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-oxo-8-(3,4,5-trimethoxyphenyl)-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate
PubChem CID162397091
Molecular FormulaC20H26N2O8
Molecular Weight422.43 g/mol
Exact Mass422.17
IUPAC Namedimethyl 1-oxo-8-(3,4,5-trimethoxyphenyl)-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(c2cc(OC)c(OC)c(OC)c2)N2C(=O)CCN2C1
InChIInChI=1S/C20H26N2O8/c1-26-14-8-12(9-15(27-2)17(14)28-3)13-10-20(18(24)29-4,19(25)30-5)11-21-7-6-16(23)22(13)21/h8-9,13H,6-7,10-11H2,1-5H3
InChIKeyNWMRTZUXDJQIJM-UHFFFAOYSA-N
XLogP0.94
TPSA103.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 50.94
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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Related Compounds

Methyl 3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
CID 101095705
8,9,10-trimethoxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
CID 134944444
diethyl (10bS)-8,9-dimethoxy-3-oxo-2,5,6,10b-tetrahydropyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
CID 135019097
dimethyl 2-[(5S,6S)-3-oxo-6-(3,4,5-trimethoxyphenyl)-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]propanedioate
CID 162397083
diethyl 2-[(5S,6S)-3-oxo-6-(3,4,5-trimethoxyphenyl)-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]propanedioate
CID 162397084
diethyl 8-(2,4-dimethoxyphenyl)-1-oxo-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate
CID 162397090
diethyl 8-(4-methoxyphenyl)-1-oxo-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate
CID 162397092
diethyl 1-oxo-8-(3,4,5-trimethoxyphenyl)-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate
CID 162397093
diethyl 8-(3,4-dimethoxyphenyl)-1-oxo-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate
CID 162397094
1-(3,4,5-Trimethoxybenzyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one
CID 168304422
dimethyl (5R,7S)-3-oxo-5-(trifluoromethyl)-7-(3,4,5-trimethoxyphenyl)-1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,6-dicarboxylate
CID 71601911
1-[(2R,3S)-1,3-dimethyl-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]ethanone
CID 21789031

Frequently Asked Questions

What is the IUPAC name of dimethyl 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 dimethyl 1-oxo-8-(3,4,5-trimethoxyphenyl)-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate (CID 162397091) is dimethyl 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 dimethyl 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 dimethyl 1-oxo-8-(3,4,5-trimethoxyphenyl)-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)CC(c2cc(OC)c(OC)c(OC)c2)N2C(=O)CCN2C1.
What is the InChIKey of dimethyl 1-oxo-8-(3,4,5-trimethoxyphenyl)-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate?
The InChIKey is NWMRTZUXDJQIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O8/c1-26-14-8-12(9-15(27-2)17(14)28-3)13-10-20(18(24)29-4,19(25)30-5)11-21-7-6-16(23)22(13)21/h8-9,13H,6-7,10-11H2,1-5H3.
What are the key properties of dimethyl 1-oxo-8-(3,4,5-trimethoxyphenyl)-3,5,7,8-tetrahydro-2H-pyrazolo[1,2-a]pyridazine-6,6-dicarboxylate?
dimethyl 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 422.43 g/mol, XLogP of 0.94, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 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 162397091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).