ethyl 2-chloro-5-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)-4-fluorobenzoate

C14H13ClFN3O4 — CID 13372494

IUPACethyl 2-chloro-5-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)-4-fluorobenzoate
SMILESCCOC(=O)c1cc(-n2c(=O)n3n(c2=O)CCC3)c(F)cc1Cl
InChIInChI=1S/C14H13ClFN3O4/c1-2-23-12(20)8-6-11(10(16)7-9(8)15)19-13(21)17-4-3-5-18(17)14(19)22/h6-7H,2-5H2,1H3
InChIKeyDAYUCMUILKGBSU-UHFFFAOYSA-N
MW341.73 g/mol
LogP1.17
Rot. Bonds3

About ethyl 2-chloro-5-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)-4-fluorobenzoate

ethyl 2-chloro-5-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)-4-fluorobenzoate (PubChem CID 13372494) has the molecular formula C14H13ClFN3O4 and a molecular weight of 341.73 g/mol. Its IUPAC name is ethyl 2-chloro-5-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)-4-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)-4-fluorobenzoate
PubChem CID13372494
Molecular FormulaC14H13ClFN3O4
Molecular Weight341.73 g/mol
Exact Mass341.06
IUPAC Nameethyl 2-chloro-5-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)-4-fluorobenzoate
SMILESCCOC(=O)c1cc(-n2c(=O)n3n(c2=O)CCC3)c(F)cc1Cl
InChIInChI=1S/C14H13ClFN3O4/c1-2-23-12(20)8-6-11(10(16)7-9(8)15)19-13(21)17-4-3-5-18(17)14(19)22/h6-7H,2-5H2,1H3
InChIKeyDAYUCMUILKGBSU-UHFFFAOYSA-N
XLogP1.17
TPSA75.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.73
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-chloro-5-(1,3-dioxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-4-fluorobenzoate
CID 13372501
ethyl 2-chloro-5-(1-cyano-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)-4-fluorobenzoate
CID 19875255
ethyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 12993856
ethyl 2-chloro-5-[2-chloro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate
CID 21270749
ethyl 2-chloro-4-fluoro-5-fluorosulfonylbenzoate
CID 165453287
methyl 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoate
CID 18176012
ethyl 2-chloro-5-cyano-4-fluorobenzoate
CID 134650896
2-methoxyethyl 2-chloro-4-fluoro-5-(1-hydroxy-3-sulfanylidene-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)benzoate
CID 54227555
benzyl 2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoate
CID 23042374
ethyl 1-[(4-chloro-5-ethoxycarbonyl-2-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylate
CID 15589898
ethyl 2-chloro-4,5-dimethylbenzoate
CID 82550536
ethyl 2,4-dichloro-5-(1,2,4-triazol-4-yl)benzoate
CID 56737256

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)-4-fluorobenzoate?
The IUPAC name of ethyl 2-chloro-5-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)-4-fluorobenzoate (CID 13372494) is ethyl 2-chloro-5-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)-4-fluorobenzoate.
What is the SMILES notation for ethyl 2-chloro-5-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)-4-fluorobenzoate?
The canonical SMILES for ethyl 2-chloro-5-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)-4-fluorobenzoate is CCOC(=O)c1cc(-n2c(=O)n3n(c2=O)CCC3)c(F)cc1Cl.
What is the InChIKey of ethyl 2-chloro-5-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)-4-fluorobenzoate?
The InChIKey is DAYUCMUILKGBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O4/c1-2-23-12(20)8-6-11(10(16)7-9(8)15)19-13(21)17-4-3-5-18(17)14(19)22/h6-7H,2-5H2,1H3.
What are the key properties of ethyl 2-chloro-5-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)-4-fluorobenzoate?
ethyl 2-chloro-5-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)-4-fluorobenzoate has a molecular weight of 341.73 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)-4-fluorobenzoate is sourced from PubChem (CID 13372494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).