ethyl 8-fluoro-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate

C19H15FN2O4S — CID 66578682

IUPACethyl 8-fluoro-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c2c1CS(=O)(=O)c1ccc(F)cc1-2
InChIInChI=1S/C19H15FN2O4S/c1-2-26-19(23)17-15-11-27(24,25)16-9-8-12(20)10-14(16)18(15)22(21-17)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3
InChIKeyUARMCNGNLWPPMH-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.14
Rot. Bonds3

About ethyl 8-fluoro-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate

ethyl 8-fluoro-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate (PubChem CID 66578682) has the molecular formula C19H15FN2O4S and a molecular weight of 386.40 g/mol. Its IUPAC name is ethyl 8-fluoro-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-fluoro-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
PubChem CID66578682
Molecular FormulaC19H15FN2O4S
Molecular Weight386.40 g/mol
Exact Mass386.07
IUPAC Nameethyl 8-fluoro-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c2c1CS(=O)(=O)c1ccc(F)cc1-2
InChIInChI=1S/C19H15FN2O4S/c1-2-26-19(23)17-15-11-27(24,25)16-9-8-12(20)10-14(16)18(15)22(21-17)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3
InChIKeyUARMCNGNLWPPMH-UHFFFAOYSA-N
XLogP3.14
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-fluoro-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The IUPAC name of ethyl 8-fluoro-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate (CID 66578682) is ethyl 8-fluoro-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 8-fluoro-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 8-fluoro-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c2c1CS(=O)(=O)c1ccc(F)cc1-2.
What is the InChIKey of ethyl 8-fluoro-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The InChIKey is UARMCNGNLWPPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O4S/c1-2-26-19(23)17-15-11-27(24,25)16-9-8-12(20)10-14(16)18(15)22(21-17)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 8-fluoro-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
ethyl 8-fluoro-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate has a molecular weight of 386.40 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-fluoro-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate is sourced from PubChem (CID 66578682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).