ethyl 2-[5-chloro-6-oxo-3-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetate

C13H16ClF3N2O4 — CID 164914246

IUPACethyl 2-[5-chloro-6-oxo-3-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(C)C)c(OCC(F)(F)F)c(Cl)c1=O
InChIInChI=1S/C13H16ClF3N2O4/c1-4-22-8(20)5-19-12(21)9(14)11(10(18-19)7(2)3)23-6-13(15,16)17/h7H,4-6H2,1-3H3
InChIKeyDMTJKWJYVMGFGU-UHFFFAOYSA-N
MW356.73 g/mol
LogP2.52
Rot. Bonds6

About ethyl 2-[5-chloro-6-oxo-3-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetate

ethyl 2-[5-chloro-6-oxo-3-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetate (PubChem CID 164914246) has the molecular formula C13H16ClF3N2O4 and a molecular weight of 356.73 g/mol. Its IUPAC name is ethyl 2-[5-chloro-6-oxo-3-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-chloro-6-oxo-3-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetate
PubChem CID164914246
Molecular FormulaC13H16ClF3N2O4
Molecular Weight356.73 g/mol
Exact Mass356.08
IUPAC Nameethyl 2-[5-chloro-6-oxo-3-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(C)C)c(OCC(F)(F)F)c(Cl)c1=O
InChIInChI=1S/C13H16ClF3N2O4/c1-4-22-8(20)5-19-12(21)9(14)11(10(18-19)7(2)3)23-6-13(15,16)17/h7H,4-6H2,1-3H3
InChIKeyDMTJKWJYVMGFGU-UHFFFAOYSA-N
XLogP2.52
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.73
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[5-chloro-6-oxo-3-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetate with MolForge

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Related Compounds

Ethyl 2-[4-(2,2-difluoropropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate
CID 164914074
Ethyl 2-[6-oxo-3-propan-2-yl-4-(3,3,3-trifluoropropoxy)pyridazin-1-yl]acetate
CID 164914098
2-[5-(Difluoromethyl)-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetic acid
CID 164914103
2-[5-Chloro-6-oxo-3-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetic acid
CID 164914104
2-[5-Chloro-6-oxo-3-propan-2-yl-4-(3,3,3-trifluoropropoxy)pyridazin-1-yl]acetic acid
CID 164914115
Ethyl 2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-yl-5-(trifluoromethyl)pyridazin-1-yl]acetate
CID 164914161
Ethyl 2-[5-(difluoromethyl)-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate
CID 164914232
Ethyl 2-[5-chloro-6-oxo-3-propan-2-yl-4-(3,3,3-trifluoropropoxy)pyridazin-1-yl]acetate
CID 164914238
2-[5-Chloro-4-(2,2-difluoropropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetic acid
CID 164914249
2-[5-Fluoro-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetic acid
CID 164914274
2-[4-(2-Methylpropoxy)-6-oxo-3-propan-2-yl-5-(trifluoromethyl)pyridazin-1-yl]acetic acid
CID 164914275
Ethyl 2-[4-[(1-fluorocyclopropyl)methoxy]-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate
CID 164914294

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-chloro-6-oxo-3-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetate?
The IUPAC name of ethyl 2-[5-chloro-6-oxo-3-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetate (CID 164914246) is ethyl 2-[5-chloro-6-oxo-3-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-chloro-6-oxo-3-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-chloro-6-oxo-3-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetate is CCOC(=O)Cn1nc(C(C)C)c(OCC(F)(F)F)c(Cl)c1=O.
What is the InChIKey of ethyl 2-[5-chloro-6-oxo-3-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetate?
The InChIKey is DMTJKWJYVMGFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N2O4/c1-4-22-8(20)5-19-12(21)9(14)11(10(18-19)7(2)3)23-6-13(15,16)17/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 2-[5-chloro-6-oxo-3-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetate?
ethyl 2-[5-chloro-6-oxo-3-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetate has a molecular weight of 356.73 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-chloro-6-oxo-3-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetate is sourced from PubChem (CID 164914246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).