ethyl 4-[1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carbonyl]piperazine-1-carboxylate

C19H21FN4O5 — CID 8556714

IUPACethyl 4-[1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2nn(-c3ccc(F)cc3)c(=O)cc2OC)CC1
InChIInChI=1S/C19H21FN4O5/c1-3-29-19(27)23-10-8-22(9-11-23)18(26)17-15(28-2)12-16(25)24(21-17)14-6-4-13(20)5-7-14/h4-7,12H,3,8-11H2,1-2H3
InChIKeyXDVOYICIZANVLG-UHFFFAOYSA-N
MW404.40 g/mol
LogP1.29
Rot. Bonds4

About ethyl 4-[1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 8556714) has the molecular formula C19H21FN4O5 and a molecular weight of 404.40 g/mol. Its IUPAC name is ethyl 4-[1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carbonyl]piperazine-1-carboxylate
PubChem CID8556714
Molecular FormulaC19H21FN4O5
Molecular Weight404.40 g/mol
Exact Mass404.15
IUPAC Nameethyl 4-[1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2nn(-c3ccc(F)cc3)c(=O)cc2OC)CC1
InChIInChI=1S/C19H21FN4O5/c1-3-29-19(27)23-10-8-22(9-11-23)18(26)17-15(28-2)12-16(25)24(21-17)14-6-4-13(20)5-7-14/h4-7,12H,3,8-11H2,1-2H3
InChIKeyXDVOYICIZANVLG-UHFFFAOYSA-N
XLogP1.29
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
6-(1,4-Dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(4-fluorophenyl)-5-methoxypyridazin-3-one
CID 8556688
2-(4-fluorophenyl)-6-(4-(2-fluorophenyl)piperazine-1-carbonyl)-5-methoxypyridazin-3(2H)-one
CID 16825944
Ethyl 1-(1-(4-fluorophenyl)-4-methoxy-6-oxo-1,6-dihydropyridazine-3-carbonyl)piperidine-3-carboxylate
CID 18568932
6-(4-benzhydrylpiperazine-1-carbonyl)-2-(4-fluorophenyl)-5-methoxypyridazin-3(2H)-one
CID 18568943
Ethyl 4-(4-(ethoxycarbonyl)piperazin-1-yl)-1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate
CID 18571478
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-ethoxy-1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate
CID 7386786
Ethyl 4-(4-methoxy-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carbonyl)piperazine-1-carboxylate
CID 8553289

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carbonyl]piperazine-1-carboxylate (CID 8556714) is ethyl 4-[1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2nn(-c3ccc(F)cc3)c(=O)cc2OC)CC1.
What is the InChIKey of ethyl 4-[1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is XDVOYICIZANVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O5/c1-3-29-19(27)23-10-8-22(9-11-23)18(26)17-15(28-2)12-16(25)24(21-17)14-6-4-13(20)5-7-14/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of ethyl 4-[1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 404.40 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 8556714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).