4,5-dichloro-2-[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]pyridazin-3-one

C17H18Cl3N3O2 — CID 47983009

IUPAC4,5-dichloro-2-[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]pyridazin-3-one
SMILESCCOC1CCCN(c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2Cl)C1
InChIInChI=1S/C17H18Cl3N3O2/c1-2-25-12-4-3-7-22(10-12)15-6-5-11(8-13(15)18)23-17(24)16(20)14(19)9-21-23/h5-6,8-9,12H,2-4,7,10H2,1H3
InChIKeyJVXLDBYVNDRTMV-UHFFFAOYSA-N
MW402.71 g/mol
LogP4.20
Rot. Bonds4

About 4,5-dichloro-2-[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]pyridazin-3-one

4,5-dichloro-2-[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]pyridazin-3-one (PubChem CID 47983009) has the molecular formula C17H18Cl3N3O2 and a molecular weight of 402.71 g/mol. Its IUPAC name is 4,5-dichloro-2-[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]pyridazin-3-one
PubChem CID47983009
Molecular FormulaC17H18Cl3N3O2
Molecular Weight402.71 g/mol
Exact Mass401.05
IUPAC Name4,5-dichloro-2-[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]pyridazin-3-one
SMILESCCOC1CCCN(c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2Cl)C1
InChIInChI=1S/C17H18Cl3N3O2/c1-2-25-12-4-3-7-22(10-12)15-6-5-11(8-13(15)18)23-17(24)16(20)14(19)9-21-23/h5-6,8-9,12H,2-4,7,10H2,1H3
InChIKeyJVXLDBYVNDRTMV-UHFFFAOYSA-N
XLogP4.20
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.71
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-(3-chloro-4-methylphenyl)-5-(3-ethoxypiperidin-1-yl)pyridazin-3-one
CID 47983005
N-[[1-[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]piperidin-3-yl]methyl]acetamide
CID 133274900
N-[1-[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]piperidin-3-yl]butanamide
CID 133354814
4,5-dichloro-2-[3-chloro-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]pyridazin-3-one
CID 133317815
4,5-dichloro-2-[3-chloro-4-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyridazin-3-one
CID 133474480
2-[4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-chlorophenyl]-4,5-dichloropyridazin-3-one
CID 133322993
1-[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]ethanol
CID 62910229
4,5-dichloro-2-[3-chloro-4-[(2R)-2-phenylmorpholin-4-yl]phenyl]pyridazin-3-one
CID 95345237
N-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]cyclopropanamine
CID 81143390
4,5-dichloro-2-[3-chloro-4-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]phenyl]pyridazin-3-one
CID 55828998
4,5-dichloro-2-[3-chloro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)phenyl]pyridazin-3-one
CID 126806694
4-chloro-5-(4-ethoxypiperidin-1-yl)-2-phenylpyridazin-3-one
CID 133271354

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]pyridazin-3-one (CID 47983009) is 4,5-dichloro-2-[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]pyridazin-3-one is CCOC1CCCN(c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2Cl)C1.
What is the InChIKey of 4,5-dichloro-2-[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]pyridazin-3-one?
The InChIKey is JVXLDBYVNDRTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl3N3O2/c1-2-25-12-4-3-7-22(10-12)15-6-5-11(8-13(15)18)23-17(24)16(20)14(19)9-21-23/h5-6,8-9,12H,2-4,7,10H2,1H3.
What are the key properties of 4,5-dichloro-2-[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]pyridazin-3-one?
4,5-dichloro-2-[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]pyridazin-3-one has a molecular weight of 402.71 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]pyridazin-3-one is sourced from PubChem (CID 47983009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).