ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate

C20H23FN4O5 — CID 18571478

IUPACethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C20H23FN4O5/c1-3-29-19(27)18-16(23-9-11-24(12-10-23)20(28)30-4-2)13-17(26)25(22-18)15-7-5-14(21)6-8-15/h5-8,13H,3-4,9-12H2,1-2H3
InChIKeyHKPOCFIKFDMJRI-UHFFFAOYSA-N
MW418.43 g/mol
LogP1.83
Rot. Bonds5

About ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate

ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 18571478) has the molecular formula C20H23FN4O5 and a molecular weight of 418.43 g/mol. Its IUPAC name is ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
PubChem CID18571478
Molecular FormulaC20H23FN4O5
Molecular Weight418.43 g/mol
Exact Mass418.17
IUPAC Nameethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C20H23FN4O5/c1-3-29-19(27)18-16(23-9-11-24(12-10-23)20(28)30-4-2)13-17(26)25(22-18)15-7-5-14(21)6-8-15/h5-8,13H,3-4,9-12H2,1-2H3
InChIKeyHKPOCFIKFDMJRI-UHFFFAOYSA-N
XLogP1.83
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Ethyl 1-(4-fluorophenyl)-6-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]-1,6-dihydropyridazine-3-carboxylate
CID 18579850
2-(4-fluorophenyl)-6-(4-(2-fluorophenyl)piperazine-1-carbonyl)-5-methoxypyridazin-3(2H)-one
CID 16825944
6-(4-(2-fluorophenyl)piperazine-1-carbonyl)-2-methylpyridazin-3(2H)-one
CID 42390717
ethyl 2-{2-[(4-fluorophenyl)amino]-2-oxoethyl}-3-oxo-3,5,7,8-tetrahydropyrido[4,3-c]pyridazine-6(2H)-carboxylate
CID 51369774
Ethyl 2-{2-[4-(2-fluorophenyl)piperazin-1-YL]-2-oxoethyl}-3-oxo-2H,3H,5H,6H,7H,8H-pyrido[4,3-C]pyridazine-6-carboxylate
CID 83273585
Ethyl 2-{[(3-fluorophenyl)carbamoyl]methyl}-3-oxo-2H,3H,5H,6H,7H,8H-pyrido[4,3-C]pyridazine-6-carboxylate
CID 83273594
Ethyl 4-(4-methoxy-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carbonyl)piperazine-1-carboxylate
CID 8553289
6-[4-(2-Fluorophenyl)piperazine-1-carbonyl]-5-methoxy-2-phenylpyridazin-3-one
CID 8549150
2-(4-Fluorophenyl)-5-methoxy-6-(4-phenylpiperazine-1-carbonyl)pyridazin-3-one
CID 8549337
1-(4-fluorophenyl)-4-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-1,6-dihydropyridazine-3-carboxamide
CID 8556511
2-(4-Fluorophenyl)-5-methoxy-6-(piperidine-1-carbonyl)pyridazin-3-one
CID 8556554
2-(4-Fluorophenyl)-5-methoxy-6-(4-methylpiperazine-1-carbonyl)pyridazin-3-one
CID 8556695

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate (CID 18571478) is ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is HKPOCFIKFDMJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O5/c1-3-29-19(27)18-16(23-9-11-24(12-10-23)20(28)30-4-2)13-17(26)25(22-18)15-7-5-14(21)6-8-15/h5-8,13H,3-4,9-12H2,1-2H3.
What are the key properties of ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 418.43 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 18571478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).