ethyl 4-[3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanoyl]piperazine-1-carboxylate

C20H23ClN4O4 — CID 3236650

IUPACethyl 4-[3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCn2nc(-c3ccc(Cl)cc3)ccc2=O)CC1
InChIInChI=1S/C20H23ClN4O4/c1-2-29-20(28)24-13-11-23(12-14-24)18(26)9-10-25-19(27)8-7-17(22-25)15-3-5-16(21)6-4-15/h3-8H,2,9-14H2,1H3
InChIKeyIPOLLSZYNGSEBD-UHFFFAOYSA-N
MW418.88 g/mol
LogP2.25
Rot. Bonds5

About ethyl 4-[3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanoyl]piperazine-1-carboxylate

ethyl 4-[3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 3236650) has the molecular formula C20H23ClN4O4 and a molecular weight of 418.88 g/mol. Its IUPAC name is ethyl 4-[3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanoyl]piperazine-1-carboxylate
PubChem CID3236650
Molecular FormulaC20H23ClN4O4
Molecular Weight418.88 g/mol
Exact Mass418.14
IUPAC Nameethyl 4-[3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCn2nc(-c3ccc(Cl)cc3)ccc2=O)CC1
InChIInChI=1S/C20H23ClN4O4/c1-2-29-20(28)24-13-11-23(12-14-24)18(26)9-10-25-19(27)8-7-17(22-25)15-3-5-16(21)6-4-15/h3-8H,2,9-14H2,1H3
InChIKeyIPOLLSZYNGSEBD-UHFFFAOYSA-N
XLogP2.25
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

6-(4-chlorophenyl)-2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]pyridazin-3-one
CID 5046314
6-(4-chlorophenyl)-2-[3-(4-ethylpiperazin-4-ium-1-yl)-3-oxopropyl]pyridazin-3-one
CID 5046313
3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(3-ethoxypropyl)propanamide
CID 5046319
N-tert-butyl-3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanamide
CID 5079999
ethyl 1-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylate
CID 15997395
3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(3-piperidin-1-ylpropyl)propanamide
CID 3617292
N-[3-(azepan-1-yl)propyl]-3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanamide
CID 3240872
ethyl 4-[2-[3-(3-bromophenyl)-6-oxopyridazin-1-yl]acetyl]piperazine-1-carboxylate
CID 41376301
6-(4-chlorophenyl)-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 52898063
6-(4-bromophenyl)-2-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]pyridazin-3-one
CID 71825200
2-[4-(4-acetylpiperazin-1-yl)-4-oxobutyl]-6-phenylpyridazin-3-one
CID 16884527
2-(2-aminobutyl)-6-(4-chlorophenyl)pyridazin-3-one
CID 82167988

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanoyl]piperazine-1-carboxylate (CID 3236650) is ethyl 4-[3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCn2nc(-c3ccc(Cl)cc3)ccc2=O)CC1.
What is the InChIKey of ethyl 4-[3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanoyl]piperazine-1-carboxylate?
The InChIKey is IPOLLSZYNGSEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O4/c1-2-29-20(28)24-13-11-23(12-14-24)18(26)9-10-25-19(27)8-7-17(22-25)15-3-5-16(21)6-4-15/h3-8H,2,9-14H2,1H3.
What are the key properties of ethyl 4-[3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 418.88 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 3236650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).