methyl 2-[5-chloro-6-oxo-4-(2,2,2-trifluoroethylamino)pyridazin-1-yl]acetate

C9H9ClF3N3O3 — CID 114432328

IUPACmethyl 2-[5-chloro-6-oxo-4-(2,2,2-trifluoroethylamino)pyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NCC(F)(F)F)c(Cl)c1=O
InChIInChI=1S/C9H9ClF3N3O3/c1-19-6(17)3-16-8(18)7(10)5(2-15-16)14-4-9(11,12)13/h2,14H,3-4H2,1H3
InChIKeyODXDEEBQDIRAMK-UHFFFAOYSA-N
MW299.64 g/mol
LogP1.04
Rot. Bonds4

About methyl 2-[5-chloro-6-oxo-4-(2,2,2-trifluoroethylamino)pyridazin-1-yl]acetate

methyl 2-[5-chloro-6-oxo-4-(2,2,2-trifluoroethylamino)pyridazin-1-yl]acetate (PubChem CID 114432328) has the molecular formula C9H9ClF3N3O3 and a molecular weight of 299.64 g/mol. Its IUPAC name is methyl 2-[5-chloro-6-oxo-4-(2,2,2-trifluoroethylamino)pyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-6-oxo-4-(2,2,2-trifluoroethylamino)pyridazin-1-yl]acetate
PubChem CID114432328
Molecular FormulaC9H9ClF3N3O3
Molecular Weight299.64 g/mol
Exact Mass299.03
IUPAC Namemethyl 2-[5-chloro-6-oxo-4-(2,2,2-trifluoroethylamino)pyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NCC(F)(F)F)c(Cl)c1=O
InChIInChI=1S/C9H9ClF3N3O3/c1-19-6(17)3-16-8(18)7(10)5(2-15-16)14-4-9(11,12)13/h2,14H,3-4H2,1H3
InChIKeyODXDEEBQDIRAMK-UHFFFAOYSA-N
XLogP1.04
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.64
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-Chloro-2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one
CID 36250548
4-Chloro-5-(2-methoxypropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 102698960
4-Chloro-5-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyridazin-3-one
CID 103081449
4-Chloro-5-[2-(2,2-difluoroethoxy)ethylamino]-2-(2-methoxyethyl)pyridazin-3-one
CID 103081526
4-Chloro-2-(2-methoxyethyl)-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one
CID 104854507
4-Chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 104858548
Methyl 2-[5-chloro-6-oxo-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-1-yl]acetate
CID 105646934
Methyl 2-[5-chloro-4-[(3,3-difluoro-2-hydroxypropyl)amino]-6-oxopyridazin-1-yl]acetate
CID 105647552
4-Chloro-5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 105647649
4-Chloro-5-(2,3-dimethoxypropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 105700335
4-Chloro-5-[2-(2,2-difluoroethoxy)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 105912970
4-Chloro-5-[2-(2,2-difluoroethoxy)ethylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 105913020

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-6-oxo-4-(2,2,2-trifluoroethylamino)pyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[5-chloro-6-oxo-4-(2,2,2-trifluoroethylamino)pyridazin-1-yl]acetate (CID 114432328) is methyl 2-[5-chloro-6-oxo-4-(2,2,2-trifluoroethylamino)pyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-chloro-6-oxo-4-(2,2,2-trifluoroethylamino)pyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-chloro-6-oxo-4-(2,2,2-trifluoroethylamino)pyridazin-1-yl]acetate is COC(=O)Cn1ncc(NCC(F)(F)F)c(Cl)c1=O.
What is the InChIKey of methyl 2-[5-chloro-6-oxo-4-(2,2,2-trifluoroethylamino)pyridazin-1-yl]acetate?
The InChIKey is ODXDEEBQDIRAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3N3O3/c1-19-6(17)3-16-8(18)7(10)5(2-15-16)14-4-9(11,12)13/h2,14H,3-4H2,1H3.
What are the key properties of methyl 2-[5-chloro-6-oxo-4-(2,2,2-trifluoroethylamino)pyridazin-1-yl]acetate?
methyl 2-[5-chloro-6-oxo-4-(2,2,2-trifluoroethylamino)pyridazin-1-yl]acetate has a molecular weight of 299.64 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-6-oxo-4-(2,2,2-trifluoroethylamino)pyridazin-1-yl]acetate is sourced from PubChem (CID 114432328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).