ethyl 5-hydroxy-3-oxo-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazine-4-carboxylate

C16H15F3N2O4S — CID 54693621

IUPACethyl 5-hydroxy-3-oxo-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazine-4-carboxylate
SMILESCCOC(=O)c1c(O)c(-c2cccs2)nn(CC2(C(F)(F)F)CC2)c1=O
InChIInChI=1S/C16H15F3N2O4S/c1-2-25-14(24)10-12(22)11(9-4-3-7-26-9)20-21(13(10)23)8-15(5-6-15)16(17,18)19/h3-4,7,22H,2,5-6,8H2,1H3
InChIKeyNQQVNXCKIRDWRL-UHFFFAOYSA-N
MW388.37 g/mol
LogP3.20
Rot. Bonds5

About ethyl 5-hydroxy-3-oxo-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazine-4-carboxylate

ethyl 5-hydroxy-3-oxo-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazine-4-carboxylate (PubChem CID 54693621) has the molecular formula C16H15F3N2O4S and a molecular weight of 388.37 g/mol. Its IUPAC name is ethyl 5-hydroxy-3-oxo-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-3-oxo-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazine-4-carboxylate
PubChem CID54693621
Molecular FormulaC16H15F3N2O4S
Molecular Weight388.37 g/mol
Exact Mass388.07
IUPAC Nameethyl 5-hydroxy-3-oxo-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazine-4-carboxylate
SMILESCCOC(=O)c1c(O)c(-c2cccs2)nn(CC2(C(F)(F)F)CC2)c1=O
InChIInChI=1S/C16H15F3N2O4S/c1-2-25-14(24)10-12(22)11(9-4-3-7-26-9)20-21(13(10)23)8-15(5-6-15)16(17,18)19/h3-4,7,22H,2,5-6,8H2,1H3
InChIKeyNQQVNXCKIRDWRL-UHFFFAOYSA-N
XLogP3.20
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-hydroxy-3-oxo-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-hydroxy-3-oxo-2-pentan-2-yl-6-thiophen-2-ylpyridazine-4-carboxylate
CID 54693622
N-[3-[5-hydroxy-3-oxo-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazin-4-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]-N-methylmethanesulfonamide
CID 136653479
ethyl 5-amino-1-(4-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxylate
CID 2816186
ethyl 6-(3,5-difluorophenyl)-2-[(3,5-difluorophenyl)methyl]-5-hydroxy-3-oxopyridazine-4-carboxylate
CID 68811758
ethyl 4-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 895440
5-acetyl-4-amino-2-butyl-6-thiophen-2-ylpyridazin-3-one
CID 16756418
3-amino-5-chlorothiophene-2-sulfonamide;4-(6-chloro-1,1-dioxo-4H-thieno[3,2-e][1,2,4]thiadiazin-3-yl)-5-hydroxy-2-(3-methylbutyl)-6-thiophen-2-ylpyridazin-3-one;N-(5-chloro-2-sulfamoylthiophen-3-yl)-5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazine-4-carboxamide;ethyl 5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazine-4-carboxylate
CID 158390121
ethyl 5-methyl-4-thiophen-2-yl-1,3-thiazole-2-carboxylate
CID 61385398
1-O-ethyl 4-O-methyl 2,5-difluoro-3,6-dithiophen-2-ylbenzene-1,4-dicarboxylate
CID 146424255
ethyl 2,5-dimethyl-4-thiophen-2-yl-1H-pyrrole-3-carboxylate
CID 13380754
ethyl 3-oxo-2-prop-2-enyl-6-thiophen-2-ylpyridazine-4-carboxylate
CID 100785362
ethyl 4-oxo-2-thiophen-2-ylquinolizine-1-carboxylate
CID 138971000

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-3-oxo-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazine-4-carboxylate?
The IUPAC name of ethyl 5-hydroxy-3-oxo-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazine-4-carboxylate (CID 54693621) is ethyl 5-hydroxy-3-oxo-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazine-4-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-3-oxo-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazine-4-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-3-oxo-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazine-4-carboxylate is CCOC(=O)c1c(O)c(-c2cccs2)nn(CC2(C(F)(F)F)CC2)c1=O.
What is the InChIKey of ethyl 5-hydroxy-3-oxo-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazine-4-carboxylate?
The InChIKey is NQQVNXCKIRDWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O4S/c1-2-25-14(24)10-12(22)11(9-4-3-7-26-9)20-21(13(10)23)8-15(5-6-15)16(17,18)19/h3-4,7,22H,2,5-6,8H2,1H3.
What are the key properties of ethyl 5-hydroxy-3-oxo-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazine-4-carboxylate?
ethyl 5-hydroxy-3-oxo-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazine-4-carboxylate has a molecular weight of 388.37 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-3-oxo-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazine-4-carboxylate is sourced from PubChem (CID 54693621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).