4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one

C20H27ClN4O3 — CID 75457249

IUPAC4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one
SMILESCCOC(CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)OCC
InChIInChI=1S/C20H27ClN4O3/c1-3-27-18(28-4-2)15-23-10-12-24(13-11-23)17-14-22-25(20(26)19(17)21)16-8-6-5-7-9-16/h5-9,14,18H,3-4,10-13,15H2,1-2H3
InChIKeyHBQTUUCEBDDGDN-UHFFFAOYSA-N
MW406.91 g/mol
LogP2.41
Rot. Bonds8

About 4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one

4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one (PubChem CID 75457249) has the molecular formula C20H27ClN4O3 and a molecular weight of 406.91 g/mol. Its IUPAC name is 4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one
PubChem CID75457249
Molecular FormulaC20H27ClN4O3
Molecular Weight406.91 g/mol
Exact Mass406.18
IUPAC Name4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one
SMILESCCOC(CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)OCC
InChIInChI=1S/C20H27ClN4O3/c1-3-27-18(28-4-2)15-23-10-12-24(13-11-23)17-14-22-25(20(26)19(17)21)16-8-6-5-7-9-16/h5-9,14,18H,3-4,10-13,15H2,1-2H3
InChIKeyHBQTUUCEBDDGDN-UHFFFAOYSA-N
XLogP2.41
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-chloro-5-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 31921656
4-chloro-5-(4-ethoxypiperidin-1-yl)-2-phenylpyridazin-3-one
CID 133271354
4-chloro-2-phenyl-5-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]pyridazin-3-one
CID 133314120
ethyl 1-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperidine-4-carboxylate
CID 9280161
4-chloro-5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 9172556
4-chloro-2-phenyl-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridazin-3-one
CID 133317828
4-chloro-5-[4-(4-methylpentanoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26699737
4-chloro-5-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 133313381
2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-N,N-diethyl-2-phenylacetamide
CID 55387328
4-chloro-5-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-phenylpyridazin-3-one
CID 46529673
4-chloro-5-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-phenylpyridazin-3-one
CID 9172516
5-[4-(4-butoxybenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one
CID 5295604

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one (CID 75457249) is 4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one is CCOC(CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)OCC.
What is the InChIKey of 4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one?
The InChIKey is HBQTUUCEBDDGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O3/c1-3-27-18(28-4-2)15-23-10-12-24(13-11-23)17-14-22-25(20(26)19(17)21)16-8-6-5-7-9-16/h5-9,14,18H,3-4,10-13,15H2,1-2H3.
What are the key properties of 4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one?
4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one has a molecular weight of 406.91 g/mol, XLogP of 2.41, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one is sourced from PubChem (CID 75457249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).