4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(1,3-thiazol-2-yl)benzamide

C20H12ClF3N4OS — CID 59631702

IUPAC4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(1,3-thiazol-2-yl)benzamide
SMILESO=C(Nc1nccs1)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C20H12ClF3N4OS/c21-14-3-1-2-4-15(14)28-16(11-17(27-28)20(22,23)24)12-5-7-13(8-6-12)18(29)26-19-25-9-10-30-19/h1-11H,(H,25,26,29)
InChIKeyBCYIURPIEXYKIS-UHFFFAOYSA-N
MW448.86 g/mol
LogP5.92
Rot. Bonds4

About 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(1,3-thiazol-2-yl)benzamide

4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 59631702) has the molecular formula C20H12ClF3N4OS and a molecular weight of 448.86 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(1,3-thiazol-2-yl)benzamide
PubChem CID59631702
Molecular FormulaC20H12ClF3N4OS
Molecular Weight448.86 g/mol
Exact Mass448.04
IUPAC Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(1,3-thiazol-2-yl)benzamide
SMILESO=C(Nc1nccs1)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C20H12ClF3N4OS/c21-14-3-1-2-4-15(14)28-16(11-17(27-28)20(22,23)24)12-5-7-13(8-6-12)18(29)26-19-25-9-10-30-19/h1-11H,(H,25,26,29)
InChIKeyBCYIURPIEXYKIS-UHFFFAOYSA-N
XLogP5.92
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.86
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(1,3-thiazol-2-yl)benzamide (CID 59631702) is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(1,3-thiazol-2-yl)benzamide is O=C(Nc1nccs1)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1.
What is the InChIKey of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is BCYIURPIEXYKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N4OS/c21-14-3-1-2-4-15(14)28-16(11-17(27-28)20(22,23)24)12-5-7-13(8-6-12)18(29)26-19-25-9-10-30-19/h1-11H,(H,25,26,29).
What are the key properties of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(1,3-thiazol-2-yl)benzamide?
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 448.86 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 59631702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).