ethyl 3-(4-fluorophenyl)-2-oxo-7-phenyl-4-sulfanylidene-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate

C20H15FN4O3S — CID 136721353

IUPACethyl 3-(4-fluorophenyl)-2-oxo-7-phenyl-4-sulfanylidene-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nn2c(=S)n(-c3ccc(F)cc3)c(=O)[nH]c12
InChIInChI=1S/C20H15FN4O3S/c1-2-28-18(26)15-16(12-6-4-3-5-7-12)23-25-17(15)22-19(27)24(20(25)29)14-10-8-13(21)9-11-14/h3-11H,2H2,1H3,(H,22,27)
InChIKeyKSQZDDPZANRRKC-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.53
Rot. Bonds4

About ethyl 3-(4-fluorophenyl)-2-oxo-7-phenyl-4-sulfanylidene-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate

ethyl 3-(4-fluorophenyl)-2-oxo-7-phenyl-4-sulfanylidene-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate (PubChem CID 136721353) has the molecular formula C20H15FN4O3S and a molecular weight of 410.43 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-2-oxo-7-phenyl-4-sulfanylidene-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-2-oxo-7-phenyl-4-sulfanylidene-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate
PubChem CID136721353
Molecular FormulaC20H15FN4O3S
Molecular Weight410.43 g/mol
Exact Mass410.08
IUPAC Nameethyl 3-(4-fluorophenyl)-2-oxo-7-phenyl-4-sulfanylidene-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nn2c(=S)n(-c3ccc(F)cc3)c(=O)[nH]c12
InChIInChI=1S/C20H15FN4O3S/c1-2-28-18(26)15-16(12-6-4-3-5-7-12)23-25-17(15)22-19(27)24(20(25)29)14-10-8-13(21)9-11-14/h3-11H,2H2,1H3,(H,22,27)
InChIKeyKSQZDDPZANRRKC-UHFFFAOYSA-N
XLogP3.53
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 3-(4-fluorophenyl)-2-oxo-7-phenyl-4-sulfanylidene-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate with MolForge

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Related Compounds

ethyl 5-oxo-2-phenyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 137018322
ethyl 7-methyl-2,4-dioxo-1,5-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate
CID 70822166
7-ethoxycarbonyl-2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 44550354
ethyl 4-oxo-7-phenyl-2-sulfanylidene-1H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate
CID 11449878
ethyl 6-methyl-2-oxo-4-phenyl-1H-pyrimidine-5-carboxylate
CID 2763693
ethyl 1-(4-fluorophenyl)-5-phenylpyrazole-3-carboxylate
CID 11370315
ethyl 2-(4-fluorophenyl)-5,7-dimethyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate
CID 54289817
methyl 1-(4-fluorophenyl)-5-methyl-3-phenylpyrazole-4-carboxylate
CID 50901872
ethyl 2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate
CID 20999278
ethyl 4-(4-fluorophenyl)-2-methylquinoline-3-carboxylate
CID 11594733
ethyl 4-methyl-2-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carboxylate
CID 11483531
ethyl 2-(4-methoxyphenyl)-7-phenylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 132601961

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-2-oxo-7-phenyl-4-sulfanylidene-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-2-oxo-7-phenyl-4-sulfanylidene-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate (CID 136721353) is ethyl 3-(4-fluorophenyl)-2-oxo-7-phenyl-4-sulfanylidene-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-2-oxo-7-phenyl-4-sulfanylidene-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-2-oxo-7-phenyl-4-sulfanylidene-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate is CCOC(=O)c1c(-c2ccccc2)nn2c(=S)n(-c3ccc(F)cc3)c(=O)[nH]c12.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-2-oxo-7-phenyl-4-sulfanylidene-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate?
The InChIKey is KSQZDDPZANRRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O3S/c1-2-28-18(26)15-16(12-6-4-3-5-7-12)23-25-17(15)22-19(27)24(20(25)29)14-10-8-13(21)9-11-14/h3-11H,2H2,1H3,(H,22,27).
What are the key properties of ethyl 3-(4-fluorophenyl)-2-oxo-7-phenyl-4-sulfanylidene-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate?
ethyl 3-(4-fluorophenyl)-2-oxo-7-phenyl-4-sulfanylidene-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate has a molecular weight of 410.43 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-2-oxo-7-phenyl-4-sulfanylidene-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate is sourced from PubChem (CID 136721353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).