N-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C13H8ClF3N4OS — CID 78889853

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2nc3ccc(Cl)cc3s2)c(C(F)(F)F)n1
InChIInChI=1S/C13H8ClF3N4OS/c1-21-5-7(10(20-21)13(15,16)17)11(22)19-12-18-8-3-2-6(14)4-9(8)23-12/h2-5H,1H3,(H,18,19,22)
InChIKeyUCUIWZNXFRJDBX-UHFFFAOYSA-N
MW360.75 g/mol
LogP3.95
Rot. Bonds2

About N-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 78889853) has the molecular formula C13H8ClF3N4OS and a molecular weight of 360.75 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID78889853
Molecular FormulaC13H8ClF3N4OS
Molecular Weight360.75 g/mol
Exact Mass360.01
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2nc3ccc(Cl)cc3s2)c(C(F)(F)F)n1
InChIInChI=1S/C13H8ClF3N4OS/c1-21-5-7(10(20-21)13(15,16)17)11(22)19-12-18-8-3-2-6(14)4-9(8)23-12/h2-5H,1H3,(H,18,19,22)
InChIKeyUCUIWZNXFRJDBX-UHFFFAOYSA-N
XLogP3.95
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.75
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-1-methylpyrazole-3-carboxamide
CID 65354962
1-N,2-N-bis(6-chloro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide
CID 4651435
N-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-2-oxopyridine-3-carboxamide
CID 110692949
N-(6-chloro-1,3-benzothiazol-2-yl)-2,3,4,5,6-pentafluorobenzamide
CID 5136272
N-(6-chloro-1,3-benzothiazol-2-yl)-1-methylimidazole-2-carboxamide
CID 43952268
N-(6-chloro-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide
CID 4099366
2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-5-sulfanylbenzamide
CID 107020050
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315
N-[2-(5-chloro-2-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 68915098
7-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-1-ethyl-8-methyl-4-oxoquinoline-3-carboxamide
CID 43860462
5-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-2-ethoxybenzamide
CID 54783487
N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluoro-3-sulfanylbenzamide
CID 107020053

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 78889853) is N-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is Cn1cc(C(=O)Nc2nc3ccc(Cl)cc3s2)c(C(F)(F)F)n1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is UCUIWZNXFRJDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N4OS/c1-21-5-7(10(20-21)13(15,16)17)11(22)19-12-18-8-3-2-6(14)4-9(8)23-12/h2-5H,1H3,(H,18,19,22).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 360.75 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 78889853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).