5-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

C20H15F3N4O2S — CID 36804319

IUPAC5-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc3c(c2)NC(=O)CS3)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H15F3N4O2S/c1-11-15(9-24-27(11)14-4-2-3-12(7-14)20(21,22)23)19(29)25-13-5-6-17-16(8-13)26-18(28)10-30-17/h2-9H,10H2,1H3,(H,25,29)(H,26,28)
InChIKeyYTNBZIQDDJVTKZ-UHFFFAOYSA-N
MW432.43 g/mol
LogP4.50
Rot. Bonds3

About 5-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

5-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 36804319) has the molecular formula C20H15F3N4O2S and a molecular weight of 432.43 g/mol. Its IUPAC name is 5-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
PubChem CID36804319
Molecular FormulaC20H15F3N4O2S
Molecular Weight432.43 g/mol
Exact Mass432.09
IUPAC Name5-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc3c(c2)NC(=O)CS3)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H15F3N4O2S/c1-11-15(9-24-27(11)14-4-2-3-12(7-14)20(21,22)23)19(29)25-13-5-6-17-16(8-13)26-18(28)10-30-17/h2-9H,10H2,1H3,(H,25,29)(H,26,28)
InChIKeyYTNBZIQDDJVTKZ-UHFFFAOYSA-N
XLogP4.50
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (CID 36804319) is 5-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc3c(c2)NC(=O)CS3)cnn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is YTNBZIQDDJVTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2S/c1-11-15(9-24-27(11)14-4-2-3-12(7-14)20(21,22)23)19(29)25-13-5-6-17-16(8-13)26-18(28)10-30-17/h2-9H,10H2,1H3,(H,25,29)(H,26,28).
What are the key properties of 5-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
5-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 432.43 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 36804319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).