ethyl 1-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylate

C20H22ClN3O4 — CID 15997395

IUPACethyl 1-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)Cn2nc(-c3ccc(Cl)cc3)ccc2=O)C1
InChIInChI=1S/C20H22ClN3O4/c1-2-28-20(27)15-4-3-11-23(12-15)19(26)13-24-18(25)10-9-17(22-24)14-5-7-16(21)8-6-14/h5-10,15H,2-4,11-13H2,1H3
InChIKeyCTWAFQLHDZLKJM-UHFFFAOYSA-N
MW403.87 g/mol
LogP2.37
Rot. Bonds5

About ethyl 1-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylate

ethyl 1-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylate (PubChem CID 15997395) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is ethyl 1-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylate
PubChem CID15997395
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC Nameethyl 1-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)Cn2nc(-c3ccc(Cl)cc3)ccc2=O)C1
InChIInChI=1S/C20H22ClN3O4/c1-2-28-20(27)15-4-3-11-23(12-15)19(26)13-24-18(25)10-9-17(22-24)14-5-7-16(21)8-6-14/h5-10,15H,2-4,11-13H2,1H3
InChIKeyCTWAFQLHDZLKJM-UHFFFAOYSA-N
XLogP2.37
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid
CID 52898523
ethyl 1-[1-(4-chlorophenyl)-3-phenylpyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42754580
ethyl 1-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)acetyl]piperidine-4-carboxylate
CID 122246383
ethyl (3S)-1-[2-(6-chloro-4-oxoquinazolin-3-yl)acetyl]piperidine-3-carboxylate
CID 30025892
(3R)-1-[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid
CID 95389667
ethyl 1-(1-ethyl-6-oxopyridazine-3-carbonyl)piperidine-3-carboxylate
CID 121066862
2-[2-(azepan-1-yl)-2-oxoethyl]-6-phenylpyridazin-3-one
CID 7659649
ethyl 1-[3-[3-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate
CID 135872310
6-(4-bromophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pyridazin-3-one
CID 7663524
6-(4-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pyridazin-3-one
CID 7664521
2-(2-oxo-2-pyrrolidin-1-ylethyl)-6-phenylpyridazin-3-one
CID 7659647
ethyl 1-[2-(2-oxopiperidin-1-yl)acetyl]piperidine-3-carboxylate
CID 110689806

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylate (CID 15997395) is ethyl 1-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)Cn2nc(-c3ccc(Cl)cc3)ccc2=O)C1.
What is the InChIKey of ethyl 1-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylate?
The InChIKey is CTWAFQLHDZLKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4/c1-2-28-20(27)15-4-3-11-23(12-15)19(26)13-24-18(25)10-9-17(22-24)14-5-7-16(21)8-6-14/h5-10,15H,2-4,11-13H2,1H3.
What are the key properties of ethyl 1-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylate?
ethyl 1-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylate has a molecular weight of 403.87 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 15997395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).