2-(4-chlorophenyl)-6-[4-(3,4-diethoxybenzoyl)piperazin-1-yl]pyridazin-3-one

C25H27ClN4O4 — CID 53081894

IUPAC2-(4-chlorophenyl)-6-[4-(3,4-diethoxybenzoyl)piperazin-1-yl]pyridazin-3-one
SMILESCCOc1ccc(C(=O)N2CCN(c3ccc(=O)n(-c4ccc(Cl)cc4)n3)CC2)cc1OCC
InChIInChI=1S/C25H27ClN4O4/c1-3-33-21-10-5-18(17-22(21)34-4-2)25(32)29-15-13-28(14-16-29)23-11-12-24(31)30(27-23)20-8-6-19(26)7-9-20/h5-12,17H,3-4,13-16H2,1-2H3
InChIKeyBOHMRSNVKRPFBZ-UHFFFAOYSA-N
MW482.97 g/mol
LogP3.65
Rot. Bonds7

About 2-(4-chlorophenyl)-6-[4-(3,4-diethoxybenzoyl)piperazin-1-yl]pyridazin-3-one

2-(4-chlorophenyl)-6-[4-(3,4-diethoxybenzoyl)piperazin-1-yl]pyridazin-3-one (PubChem CID 53081894) has the molecular formula C25H27ClN4O4 and a molecular weight of 482.97 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-[4-(3,4-diethoxybenzoyl)piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-6-[4-(3,4-diethoxybenzoyl)piperazin-1-yl]pyridazin-3-one
PubChem CID53081894
Molecular FormulaC25H27ClN4O4
Molecular Weight482.97 g/mol
Exact Mass482.17
IUPAC Name2-(4-chlorophenyl)-6-[4-(3,4-diethoxybenzoyl)piperazin-1-yl]pyridazin-3-one
SMILESCCOc1ccc(C(=O)N2CCN(c3ccc(=O)n(-c4ccc(Cl)cc4)n3)CC2)cc1OCC
InChIInChI=1S/C25H27ClN4O4/c1-3-33-21-10-5-18(17-22(21)34-4-2)25(32)29-15-13-28(14-16-29)23-11-12-24(31)30(27-23)20-8-6-19(26)7-9-20/h5-12,17H,3-4,13-16H2,1-2H3
InChIKeyBOHMRSNVKRPFBZ-UHFFFAOYSA-N
XLogP3.65
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-(3,4-diethoxybenzoyl)piperazin-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one
CID 53081763
6-[4-(3-bromobenzoyl)piperazin-1-yl]-2-(4-chlorophenyl)pyridazin-3-one
CID 53081896
6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one
CID 53081376
[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-diethoxyphenyl)methanone
CID 91904660
6-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one
CID 53081736
2-(4-chlorophenyl)-6-[4-(3-methylbutanoyl)piperazin-1-yl]pyridazin-3-one
CID 53081890
6-[4-(4-methylbenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 53081832
6-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)pyridazin-3-one
CID 53081989
6-[4-(3-methylbenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 53081831
2-(4-chlorophenyl)-6-[4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]pyridazin-3-one
CID 53081900
2-(3,4-dimethylphenyl)-6-[4-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one
CID 53081370
(3,4-diethoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400534

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-6-[4-(3,4-diethoxybenzoyl)piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 2-(4-chlorophenyl)-6-[4-(3,4-diethoxybenzoyl)piperazin-1-yl]pyridazin-3-one (CID 53081894) is 2-(4-chlorophenyl)-6-[4-(3,4-diethoxybenzoyl)piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-6-[4-(3,4-diethoxybenzoyl)piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-6-[4-(3,4-diethoxybenzoyl)piperazin-1-yl]pyridazin-3-one is CCOc1ccc(C(=O)N2CCN(c3ccc(=O)n(-c4ccc(Cl)cc4)n3)CC2)cc1OCC.
What is the InChIKey of 2-(4-chlorophenyl)-6-[4-(3,4-diethoxybenzoyl)piperazin-1-yl]pyridazin-3-one?
The InChIKey is BOHMRSNVKRPFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O4/c1-3-33-21-10-5-18(17-22(21)34-4-2)25(32)29-15-13-28(14-16-29)23-11-12-24(31)30(27-23)20-8-6-19(26)7-9-20/h5-12,17H,3-4,13-16H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-6-[4-(3,4-diethoxybenzoyl)piperazin-1-yl]pyridazin-3-one?
2-(4-chlorophenyl)-6-[4-(3,4-diethoxybenzoyl)piperazin-1-yl]pyridazin-3-one has a molecular weight of 482.97 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-6-[4-(3,4-diethoxybenzoyl)piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 53081894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).