5-[(3E,5E)-6-amino-5-chloro-3-fluorohexa-1,3,5-trien-2-yl]-4-(4-chlorophenyl)-3-methyl-1H-pyridazin-6-one

C17H14Cl2FN3O — CID 89250352

IUPAC5-[(3E,5E)-6-amino-5-chloro-3-fluorohexa-1,3,5-trien-2-yl]-4-(4-chlorophenyl)-3-methyl-1H-pyridazin-6-one
SMILESC=C(/C(F)=C\C(Cl)=C/N)c1c(-c2ccc(Cl)cc2)c(C)n[nH]c1=O
InChIInChI=1S/C17H14Cl2FN3O/c1-9(14(20)7-13(19)8-21)15-16(10(2)22-23-17(15)24)11-3-5-12(18)6-4-11/h3-8H,1,21H2,2H3,(H,23,24)/b13-8+,14-7+
InChIKeyMRUIBSJNMLDDRH-CCLLZULESA-N
MW366.22 g/mol
LogP4.30
Rot. Bonds4

About 5-[(3E,5E)-6-amino-5-chloro-3-fluorohexa-1,3,5-trien-2-yl]-4-(4-chlorophenyl)-3-methyl-1H-pyridazin-6-one

5-[(3E,5E)-6-amino-5-chloro-3-fluorohexa-1,3,5-trien-2-yl]-4-(4-chlorophenyl)-3-methyl-1H-pyridazin-6-one (PubChem CID 89250352) has the molecular formula C17H14Cl2FN3O and a molecular weight of 366.22 g/mol. Its IUPAC name is 5-[(3E,5E)-6-amino-5-chloro-3-fluorohexa-1,3,5-trien-2-yl]-4-(4-chlorophenyl)-3-methyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-[(3E,5E)-6-amino-5-chloro-3-fluorohexa-1,3,5-trien-2-yl]-4-(4-chlorophenyl)-3-methyl-1H-pyridazin-6-one
PubChem CID89250352
Molecular FormulaC17H14Cl2FN3O
Molecular Weight366.22 g/mol
Exact Mass365.05
IUPAC Name5-[(3E,5E)-6-amino-5-chloro-3-fluorohexa-1,3,5-trien-2-yl]-4-(4-chlorophenyl)-3-methyl-1H-pyridazin-6-one
SMILESC=C(/C(F)=C\C(Cl)=C/N)c1c(-c2ccc(Cl)cc2)c(C)n[nH]c1=O
InChIInChI=1S/C17H14Cl2FN3O/c1-9(14(20)7-13(19)8-21)15-16(10(2)22-23-17(15)24)11-3-5-12(18)6-4-11/h3-8H,1,21H2,2H3,(H,23,24)/b13-8+,14-7+
InChIKeyMRUIBSJNMLDDRH-CCLLZULESA-N
XLogP4.30
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(4-Chlorobenzyl)-3-pyridazinol
CID 1482949
5-(4-chlorophenyl)-6-methyl-4-(2,4,6-trifluorophenyl)-2H-pyridazin-3-one
CID 57793906
5-[(4-chlorophenyl)methyl]-3-methyl-1H-pyridazin-6-one
CID 2727488
5-Chloro-6-(4-chlorophenyl)pyridazin-3(2H)-one
CID 2760960
3-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-1H-pyridazin-6-one
CID 53483964
6-(4-chloro-3-fluorophenyl)pyridazin-3(2H)-one
CID 19689346
5-(4-chloro-benzyl)-6-methyl-4-(2,4,6-trifluoro-phenyl)-2H-pyridazin-3-one
CID 44128863
5-(4-Chlorophenyl)-4-(2,6-difluorophenyl)-6-methylpyridazin-3(2H)-one
CID 45073722
5-(4-chlorophenyl)-6-methyl-4-(2,3,5-trifluorophenyl)-2H-pyridazin-3-one
CID 57793896
4-(2-chloro-6-fluorophenyl)-5-(4-chlorophenyl)-6-methyl-2H-pyridazin-3-one
CID 57793901
5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-6-methyl-2H-pyridazin-3-one
CID 57793902
5-(4-chlorophenyl)-6-methyl-4-(2,3,6-trifluorophenyl)-2H-pyridazin-3-one
CID 57793913

Frequently Asked Questions

What is the IUPAC name of 5-[(3E,5E)-6-amino-5-chloro-3-fluorohexa-1,3,5-trien-2-yl]-4-(4-chlorophenyl)-3-methyl-1H-pyridazin-6-one?
The IUPAC name of 5-[(3E,5E)-6-amino-5-chloro-3-fluorohexa-1,3,5-trien-2-yl]-4-(4-chlorophenyl)-3-methyl-1H-pyridazin-6-one (CID 89250352) is 5-[(3E,5E)-6-amino-5-chloro-3-fluorohexa-1,3,5-trien-2-yl]-4-(4-chlorophenyl)-3-methyl-1H-pyridazin-6-one.
What is the SMILES notation for 5-[(3E,5E)-6-amino-5-chloro-3-fluorohexa-1,3,5-trien-2-yl]-4-(4-chlorophenyl)-3-methyl-1H-pyridazin-6-one?
The canonical SMILES for 5-[(3E,5E)-6-amino-5-chloro-3-fluorohexa-1,3,5-trien-2-yl]-4-(4-chlorophenyl)-3-methyl-1H-pyridazin-6-one is C=C(/C(F)=C\C(Cl)=C/N)c1c(-c2ccc(Cl)cc2)c(C)n[nH]c1=O.
What is the InChIKey of 5-[(3E,5E)-6-amino-5-chloro-3-fluorohexa-1,3,5-trien-2-yl]-4-(4-chlorophenyl)-3-methyl-1H-pyridazin-6-one?
The InChIKey is MRUIBSJNMLDDRH-CCLLZULESA-N. The full InChI is InChI=1S/C17H14Cl2FN3O/c1-9(14(20)7-13(19)8-21)15-16(10(2)22-23-17(15)24)11-3-5-12(18)6-4-11/h3-8H,1,21H2,2H3,(H,23,24)/b13-8+,14-7+.
What are the key properties of 5-[(3E,5E)-6-amino-5-chloro-3-fluorohexa-1,3,5-trien-2-yl]-4-(4-chlorophenyl)-3-methyl-1H-pyridazin-6-one?
5-[(3E,5E)-6-amino-5-chloro-3-fluorohexa-1,3,5-trien-2-yl]-4-(4-chlorophenyl)-3-methyl-1H-pyridazin-6-one has a molecular weight of 366.22 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E,5E)-6-amino-5-chloro-3-fluorohexa-1,3,5-trien-2-yl]-4-(4-chlorophenyl)-3-methyl-1H-pyridazin-6-one is sourced from PubChem (CID 89250352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).