ethyl 1-(4-fluorophenyl)-6-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyridazine-3-carboxylate

C25H25FN4O5 — CID 18579850

IUPACethyl 1-(4-fluorophenyl)-6-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H25FN4O5/c1-2-34-25(33)24-21(16-22(31)30(27-24)20-10-8-18(26)9-11-20)35-17-23(32)29-14-12-28(13-15-29)19-6-4-3-5-7-19/h3-11,16H,2,12-15,17H2,1H3
InChIKeyHMJRLOBQKHCCCF-UHFFFAOYSA-N
MW480.50 g/mol
LogP2.28
Rot. Bonds7

About ethyl 1-(4-fluorophenyl)-6-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyridazine-3-carboxylate

ethyl 1-(4-fluorophenyl)-6-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyridazine-3-carboxylate (PubChem CID 18579850) has the molecular formula C25H25FN4O5 and a molecular weight of 480.50 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-6-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-6-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyridazine-3-carboxylate
PubChem CID18579850
Molecular FormulaC25H25FN4O5
Molecular Weight480.50 g/mol
Exact Mass480.18
IUPAC Nameethyl 1-(4-fluorophenyl)-6-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H25FN4O5/c1-2-34-25(33)24-21(16-22(31)30(27-24)20-10-8-18(26)9-11-20)35-17-23(32)29-14-12-28(13-15-29)19-6-4-3-5-7-19/h3-11,16H,2,12-15,17H2,1H3
InChIKeyHMJRLOBQKHCCCF-UHFFFAOYSA-N
XLogP2.28
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-6-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-6-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyridazine-3-carboxylate (CID 18579850) is ethyl 1-(4-fluorophenyl)-6-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-6-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-6-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-6-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyridazine-3-carboxylate?
The InChIKey is HMJRLOBQKHCCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O5/c1-2-34-25(33)24-21(16-22(31)30(27-24)20-10-8-18(26)9-11-20)35-17-23(32)29-14-12-28(13-15-29)19-6-4-3-5-7-19/h3-11,16H,2,12-15,17H2,1H3.
What are the key properties of ethyl 1-(4-fluorophenyl)-6-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyridazine-3-carboxylate?
ethyl 1-(4-fluorophenyl)-6-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyridazine-3-carboxylate has a molecular weight of 480.50 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-6-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyridazine-3-carboxylate is sourced from PubChem (CID 18579850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).