4-chloro-2-(3-chloro-4-methylphenyl)-5-[2-(2-methylprop-2-enoxy)ethylamino]pyridazin-3-one

C17H19Cl2N3O2 — CID 133366325

IUPAC4-chloro-2-(3-chloro-4-methylphenyl)-5-[2-(2-methylprop-2-enoxy)ethylamino]pyridazin-3-one
SMILESC=C(C)COCCNc1cnn(-c2ccc(C)c(Cl)c2)c(=O)c1Cl
InChIInChI=1S/C17H19Cl2N3O2/c1-11(2)10-24-7-6-20-15-9-21-22(17(23)16(15)19)13-5-4-12(3)14(18)8-13/h4-5,8-9,20H,1,6-7,10H2,2-3H3
InChIKeyUEFBIJXLZCXSRV-UHFFFAOYSA-N
MW368.26 g/mol
LogP3.85
Rot. Bonds7

About 4-chloro-2-(3-chloro-4-methylphenyl)-5-[2-(2-methylprop-2-enoxy)ethylamino]pyridazin-3-one

4-chloro-2-(3-chloro-4-methylphenyl)-5-[2-(2-methylprop-2-enoxy)ethylamino]pyridazin-3-one (PubChem CID 133366325) has the molecular formula C17H19Cl2N3O2 and a molecular weight of 368.26 g/mol. Its IUPAC name is 4-chloro-2-(3-chloro-4-methylphenyl)-5-[2-(2-methylprop-2-enoxy)ethylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(3-chloro-4-methylphenyl)-5-[2-(2-methylprop-2-enoxy)ethylamino]pyridazin-3-one
PubChem CID133366325
Molecular FormulaC17H19Cl2N3O2
Molecular Weight368.26 g/mol
Exact Mass367.09
IUPAC Name4-chloro-2-(3-chloro-4-methylphenyl)-5-[2-(2-methylprop-2-enoxy)ethylamino]pyridazin-3-one
SMILESC=C(C)COCCNc1cnn(-c2ccc(C)c(Cl)c2)c(=O)c1Cl
InChIInChI=1S/C17H19Cl2N3O2/c1-11(2)10-24-7-6-20-15-9-21-22(17(23)16(15)19)13-5-4-12(3)14(18)8-13/h4-5,8-9,20H,1,6-7,10H2,2-3H3
InChIKeyUEFBIJXLZCXSRV-UHFFFAOYSA-N
XLogP3.85
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(2,4-dichlorophenyl)-5-[2-(2-methylprop-2-enoxy)ethylamino]pyridazin-3-one
CID 133366350
3-[[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]amino]-2,2-dimethylpropanamide
CID 60507497
4-chloro-2-(3-chloro-4-methylphenyl)-5-[(1-hydroxycyclobutyl)methylamino]pyridazin-3-one
CID 133329742
2-[[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]amino]-N-(cyclopropylmethyl)acetamide
CID 133441864
(2R)-2-[[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoic acid
CID 122050893
4-chloro-2-(3-chloro-4-methylphenyl)-5-(1,4-dithian-2-ylmethylamino)pyridazin-3-one
CID 133348862
4-chloro-2-(3-chloro-4-methylphenyl)-5-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]pyridazin-3-one
CID 56584883
4-[4-(2-acetamidoethylamino)-5-chloro-6-oxopyridazin-1-yl]benzoic acid
CID 45319538
4-chloro-2-(3-chloro-4-methylphenyl)-5-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]pyridazin-3-one
CID 133293053
methyl 4-[4-(2-acetamidoethylamino)-5-chloro-6-oxopyridazin-1-yl]benzoate
CID 47020590
5-[2-(4-acetylpiperazin-1-yl)ethylamino]-4-chloro-2-(4-chlorophenyl)pyridazin-3-one
CID 60502796
2-[2-[(5-chloro-1-ethyl-6-oxopyridazin-4-yl)amino]ethoxy]acetamide
CID 106239358

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-chloro-4-methylphenyl)-5-[2-(2-methylprop-2-enoxy)ethylamino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-(3-chloro-4-methylphenyl)-5-[2-(2-methylprop-2-enoxy)ethylamino]pyridazin-3-one (CID 133366325) is 4-chloro-2-(3-chloro-4-methylphenyl)-5-[2-(2-methylprop-2-enoxy)ethylamino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(3-chloro-4-methylphenyl)-5-[2-(2-methylprop-2-enoxy)ethylamino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-(3-chloro-4-methylphenyl)-5-[2-(2-methylprop-2-enoxy)ethylamino]pyridazin-3-one is C=C(C)COCCNc1cnn(-c2ccc(C)c(Cl)c2)c(=O)c1Cl.
What is the InChIKey of 4-chloro-2-(3-chloro-4-methylphenyl)-5-[2-(2-methylprop-2-enoxy)ethylamino]pyridazin-3-one?
The InChIKey is UEFBIJXLZCXSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O2/c1-11(2)10-24-7-6-20-15-9-21-22(17(23)16(15)19)13-5-4-12(3)14(18)8-13/h4-5,8-9,20H,1,6-7,10H2,2-3H3.
What are the key properties of 4-chloro-2-(3-chloro-4-methylphenyl)-5-[2-(2-methylprop-2-enoxy)ethylamino]pyridazin-3-one?
4-chloro-2-(3-chloro-4-methylphenyl)-5-[2-(2-methylprop-2-enoxy)ethylamino]pyridazin-3-one has a molecular weight of 368.26 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-chloro-4-methylphenyl)-5-[2-(2-methylprop-2-enoxy)ethylamino]pyridazin-3-one is sourced from PubChem (CID 133366325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).