4-chloro-2-(2,4-dichlorophenyl)-5-[(1-prop-2-enylpiperidin-4-yl)amino]pyridazin-3-one

C18H19Cl3N4O — CID 133320120

IUPAC4-chloro-2-(2,4-dichlorophenyl)-5-[(1-prop-2-enylpiperidin-4-yl)amino]pyridazin-3-one
SMILESC=CCN1CCC(Nc2cnn(-c3ccc(Cl)cc3Cl)c(=O)c2Cl)CC1
InChIInChI=1S/C18H19Cl3N4O/c1-2-7-24-8-5-13(6-9-24)23-15-11-22-25(18(26)17(15)21)16-4-3-12(19)10-14(16)20/h2-4,10-11,13,23H,1,5-9H2
InChIKeyUFAYHBDVYKVRCU-UHFFFAOYSA-N
MW413.74 g/mol
LogP4.26
Rot. Bonds5

About 4-chloro-2-(2,4-dichlorophenyl)-5-[(1-prop-2-enylpiperidin-4-yl)amino]pyridazin-3-one

4-chloro-2-(2,4-dichlorophenyl)-5-[(1-prop-2-enylpiperidin-4-yl)amino]pyridazin-3-one (PubChem CID 133320120) has the molecular formula C18H19Cl3N4O and a molecular weight of 413.74 g/mol. Its IUPAC name is 4-chloro-2-(2,4-dichlorophenyl)-5-[(1-prop-2-enylpiperidin-4-yl)amino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(2,4-dichlorophenyl)-5-[(1-prop-2-enylpiperidin-4-yl)amino]pyridazin-3-one
PubChem CID133320120
Molecular FormulaC18H19Cl3N4O
Molecular Weight413.74 g/mol
Exact Mass412.06
IUPAC Name4-chloro-2-(2,4-dichlorophenyl)-5-[(1-prop-2-enylpiperidin-4-yl)amino]pyridazin-3-one
SMILESC=CCN1CCC(Nc2cnn(-c3ccc(Cl)cc3Cl)c(=O)c2Cl)CC1
InChIInChI=1S/C18H19Cl3N4O/c1-2-7-24-8-5-13(6-9-24)23-15-11-22-25(18(26)17(15)21)16-4-3-12(19)10-14(16)20/h2-4,10-11,13,23H,1,5-9H2
InChIKeyUFAYHBDVYKVRCU-UHFFFAOYSA-N
XLogP4.26
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.74
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-chloro-5-(cyclohexylamino)-2-prop-2-enylpyridazin-3-one
CID 114431194
4-chloro-2-(2,4-difluorophenyl)-5-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]pyridazin-3-one
CID 133376491
4-chloro-5-[(1-cyclopropylpyrrolidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 114436316
4-chloro-2-(2,4-dichlorophenyl)-5-(2-pyrazol-1-ylethylamino)pyridazin-3-one
CID 133280949
4-chloro-2-(2,4-dichlorophenyl)-5-[2-(2-methylprop-2-enoxy)ethylamino]pyridazin-3-one
CID 133366350
4-chloro-2-ethyl-5-[(1-ethylpiperidin-4-yl)amino]pyridazin-3-one
CID 114434740
4-chloro-2-(2,4-dichlorophenyl)-5-(4-oxopiperidin-1-yl)pyridazin-3-one
CID 3714524
4-chloro-5-[(1-ethylpiperidin-4-yl)amino]-2-methylpyridazin-3-one
CID 113220917
4-chloro-2-(3-chloro-4-methylphenyl)-5-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]pyridazin-3-one
CID 133305246
4,5-dichloro-2-[3-chloro-4-[[1-(cyclopropylmethyl)piperidin-4-yl]amino]phenyl]pyridazin-3-one
CID 112841181
4-chloro-2-prop-2-enyl-5-[(4-propylcyclohexyl)amino]pyridazin-3-one
CID 114435909
4-chloro-5-[(3-hydroxycyclobutyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114439723

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,4-dichlorophenyl)-5-[(1-prop-2-enylpiperidin-4-yl)amino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-(2,4-dichlorophenyl)-5-[(1-prop-2-enylpiperidin-4-yl)amino]pyridazin-3-one (CID 133320120) is 4-chloro-2-(2,4-dichlorophenyl)-5-[(1-prop-2-enylpiperidin-4-yl)amino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(2,4-dichlorophenyl)-5-[(1-prop-2-enylpiperidin-4-yl)amino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-(2,4-dichlorophenyl)-5-[(1-prop-2-enylpiperidin-4-yl)amino]pyridazin-3-one is C=CCN1CCC(Nc2cnn(-c3ccc(Cl)cc3Cl)c(=O)c2Cl)CC1.
What is the InChIKey of 4-chloro-2-(2,4-dichlorophenyl)-5-[(1-prop-2-enylpiperidin-4-yl)amino]pyridazin-3-one?
The InChIKey is UFAYHBDVYKVRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl3N4O/c1-2-7-24-8-5-13(6-9-24)23-15-11-22-25(18(26)17(15)21)16-4-3-12(19)10-14(16)20/h2-4,10-11,13,23H,1,5-9H2.
What are the key properties of 4-chloro-2-(2,4-dichlorophenyl)-5-[(1-prop-2-enylpiperidin-4-yl)amino]pyridazin-3-one?
4-chloro-2-(2,4-dichlorophenyl)-5-[(1-prop-2-enylpiperidin-4-yl)amino]pyridazin-3-one has a molecular weight of 413.74 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,4-dichlorophenyl)-5-[(1-prop-2-enylpiperidin-4-yl)amino]pyridazin-3-one is sourced from PubChem (CID 133320120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).