1-(3-chlorophenyl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C19H12ClF3N4O2S — CID 33028154

IUPAC1-(3-chlorophenyl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C1CSc2ccc(NC(=O)c3cnn(-c4cccc(Cl)c4)c3C(F)(F)F)cc2N1
InChIInChI=1S/C19H12ClF3N4O2S/c20-10-2-1-3-12(6-10)27-17(19(21,22)23)13(8-24-27)18(29)25-11-4-5-15-14(7-11)26-16(28)9-30-15/h1-8H,9H2,(H,25,29)(H,26,28)
InChIKeyJKSYKBSAAGBPOR-UHFFFAOYSA-N
MW452.85 g/mol
LogP4.84
Rot. Bonds3

About 1-(3-chlorophenyl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(3-chlorophenyl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 33028154) has the molecular formula C19H12ClF3N4O2S and a molecular weight of 452.85 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID33028154
Molecular FormulaC19H12ClF3N4O2S
Molecular Weight452.85 g/mol
Exact Mass452.03
IUPAC Name1-(3-chlorophenyl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C1CSc2ccc(NC(=O)c3cnn(-c4cccc(Cl)c4)c3C(F)(F)F)cc2N1
InChIInChI=1S/C19H12ClF3N4O2S/c20-10-2-1-3-12(6-10)27-17(19(21,22)23)13(8-24-27)18(29)25-11-4-5-15-14(7-11)26-16(28)9-30-15/h1-8H,9H2,(H,25,29)(H,26,28)
InChIKeyJKSYKBSAAGBPOR-UHFFFAOYSA-N
XLogP4.84
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.85
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 33028154) is 1-(3-chlorophenyl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C1CSc2ccc(NC(=O)c3cnn(-c4cccc(Cl)c4)c3C(F)(F)F)cc2N1.
What is the InChIKey of 1-(3-chlorophenyl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is JKSYKBSAAGBPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N4O2S/c20-10-2-1-3-12(6-10)27-17(19(21,22)23)13(8-24-27)18(29)25-11-4-5-15-14(7-11)26-16(28)9-30-15/h1-8H,9H2,(H,25,29)(H,26,28).
What are the key properties of 1-(3-chlorophenyl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(3-chlorophenyl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 452.85 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 33028154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).