ethyl 4-hydroxy-7-methyl-3-oxo-4-(trifluoromethyl)-2,4a,5,6-tetrahydrocyclopenta[c]pyridazine-7-carboxylate

C12H15F3N2O4 — CID 171493165

IUPACethyl 4-hydroxy-7-methyl-3-oxo-4-(trifluoromethyl)-2,4a,5,6-tetrahydrocyclopenta[c]pyridazine-7-carboxylate
SMILESCCOC(=O)C1(C)CCC2C1=NNC(=O)C2(O)C(F)(F)F
InChIInChI=1S/C12H15F3N2O4/c1-3-21-9(19)10(2)5-4-6-7(10)16-17-8(18)11(6,20)12(13,14)15/h6,20H,3-5H2,1-2H3,(H,17,18)
InChIKeyHYUCFVILASGKLT-UHFFFAOYSA-N
MW308.26 g/mol
LogP0.75
Rot. Bonds2

About ethyl 4-hydroxy-7-methyl-3-oxo-4-(trifluoromethyl)-2,4a,5,6-tetrahydrocyclopenta[c]pyridazine-7-carboxylate

ethyl 4-hydroxy-7-methyl-3-oxo-4-(trifluoromethyl)-2,4a,5,6-tetrahydrocyclopenta[c]pyridazine-7-carboxylate (PubChem CID 171493165) has the molecular formula C12H15F3N2O4 and a molecular weight of 308.26 g/mol. Its IUPAC name is ethyl 4-hydroxy-7-methyl-3-oxo-4-(trifluoromethyl)-2,4a,5,6-tetrahydrocyclopenta[c]pyridazine-7-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-7-methyl-3-oxo-4-(trifluoromethyl)-2,4a,5,6-tetrahydrocyclopenta[c]pyridazine-7-carboxylate
PubChem CID171493165
Molecular FormulaC12H15F3N2O4
Molecular Weight308.26 g/mol
Exact Mass308.10
IUPAC Nameethyl 4-hydroxy-7-methyl-3-oxo-4-(trifluoromethyl)-2,4a,5,6-tetrahydrocyclopenta[c]pyridazine-7-carboxylate
SMILESCCOC(=O)C1(C)CCC2C1=NNC(=O)C2(O)C(F)(F)F
InChIInChI=1S/C12H15F3N2O4/c1-3-21-9(19)10(2)5-4-6-7(10)16-17-8(18)11(6,20)12(13,14)15/h6,20H,3-5H2,1-2H3,(H,17,18)
InChIKeyHYUCFVILASGKLT-UHFFFAOYSA-N
XLogP0.75
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-hydroxy-7-methyl-3-oxo-4-(trifluoromethyl)-2,4a,5,6-tetrahydrocyclopenta[c]pyridazine-7-carboxylate with MolForge

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Related Compounds

ethyl 1-methyl-2-oxo-3-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)cyclopentane-1-carboxylate
CID 171493547
ethyl (1S)-4-hydroxy-1,2-dimethylcyclohex-2-ene-1-carboxylate
CID 131065382
ethyl (2S)-5-oxo-2-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 56840521
ethyl (2S)-6-methyl-4-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-2-carboxylate
CID 162539850
ethyl (1S)-1-methyl-2-oxocyclohexane-1-carboxylate
CID 67188808
ethyl (1R)-1,3,3-trimethyl-2-oxocyclohexane-1-carboxylate
CID 1268168
trans-ethyl (1S,5R)-5-chloro-1-methyl-2-oxocyclohexane-1-carboxylate
CID 130891027
ethyl 4-hydroxy-4-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 132839213
ethyl 2-(trifluoromethyl)oxetane-2-carboxylate
CID 90345789
ethyl 1-methyl-2-oxocycloheptane-1-carboxylate
CID 14667932
ethyl 1-methyl-2-oxocyclododecane-1-carboxylate
CID 101250461
ethyl 1-methyl-2-oxocyclopentane-1-carboxylate;iodomethane
CID 91535747

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-7-methyl-3-oxo-4-(trifluoromethyl)-2,4a,5,6-tetrahydrocyclopenta[c]pyridazine-7-carboxylate?
The IUPAC name of ethyl 4-hydroxy-7-methyl-3-oxo-4-(trifluoromethyl)-2,4a,5,6-tetrahydrocyclopenta[c]pyridazine-7-carboxylate (CID 171493165) is ethyl 4-hydroxy-7-methyl-3-oxo-4-(trifluoromethyl)-2,4a,5,6-tetrahydrocyclopenta[c]pyridazine-7-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-7-methyl-3-oxo-4-(trifluoromethyl)-2,4a,5,6-tetrahydrocyclopenta[c]pyridazine-7-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-7-methyl-3-oxo-4-(trifluoromethyl)-2,4a,5,6-tetrahydrocyclopenta[c]pyridazine-7-carboxylate is CCOC(=O)C1(C)CCC2C1=NNC(=O)C2(O)C(F)(F)F.
What is the InChIKey of ethyl 4-hydroxy-7-methyl-3-oxo-4-(trifluoromethyl)-2,4a,5,6-tetrahydrocyclopenta[c]pyridazine-7-carboxylate?
The InChIKey is HYUCFVILASGKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O4/c1-3-21-9(19)10(2)5-4-6-7(10)16-17-8(18)11(6,20)12(13,14)15/h6,20H,3-5H2,1-2H3,(H,17,18).
What are the key properties of ethyl 4-hydroxy-7-methyl-3-oxo-4-(trifluoromethyl)-2,4a,5,6-tetrahydrocyclopenta[c]pyridazine-7-carboxylate?
ethyl 4-hydroxy-7-methyl-3-oxo-4-(trifluoromethyl)-2,4a,5,6-tetrahydrocyclopenta[c]pyridazine-7-carboxylate has a molecular weight of 308.26 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-7-methyl-3-oxo-4-(trifluoromethyl)-2,4a,5,6-tetrahydrocyclopenta[c]pyridazine-7-carboxylate is sourced from PubChem (CID 171493165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).