ethyl 1-(4-fluorophenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate

C19H15FN2O4S — CID 66578661

IUPACethyl 1-(4-fluorophenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c2c1CS(=O)(=O)c1ccccc1-2
InChIInChI=1S/C19H15FN2O4S/c1-2-26-19(23)17-15-11-27(24,25)16-6-4-3-5-14(16)18(15)22(21-17)13-9-7-12(20)8-10-13/h3-10H,2,11H2,1H3
InChIKeySZRBSTQMWPGSFJ-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.14
Rot. Bonds3

About ethyl 1-(4-fluorophenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate

ethyl 1-(4-fluorophenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate (PubChem CID 66578661) has the molecular formula C19H15FN2O4S and a molecular weight of 386.40 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
PubChem CID66578661
Molecular FormulaC19H15FN2O4S
Molecular Weight386.40 g/mol
Exact Mass386.07
IUPAC Nameethyl 1-(4-fluorophenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c2c1CS(=O)(=O)c1ccccc1-2
InChIInChI=1S/C19H15FN2O4S/c1-2-26-19(23)17-15-11-27(24,25)16-6-4-3-5-14(16)18(15)22(21-17)13-9-7-12(20)8-10-13/h3-10H,2,11H2,1H3
InChIKeySZRBSTQMWPGSFJ-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 1-(4-fluorophenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate (CID 66578661) is ethyl 1-(4-fluorophenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2)c2c1CS(=O)(=O)c1ccccc1-2.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The InChIKey is SZRBSTQMWPGSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O4S/c1-2-26-19(23)17-15-11-27(24,25)16-6-4-3-5-14(16)18(15)22(21-17)13-9-7-12(20)8-10-13/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 1-(4-fluorophenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
ethyl 1-(4-fluorophenyl)-5,5-dioxo-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 1-(4-fluorophenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate is sourced from PubChem (CID 66578661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).