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

C16H12ClF3N4OS — CID 56848191

IUPAC4-chloro-N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide
SMILESCCn1nc(C(F)(F)F)cc1-c1cnc(NC(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C16H12ClF3N4OS/c1-2-24-11(7-13(23-24)16(18,19)20)12-8-21-15(26-12)22-14(25)9-3-5-10(17)6-4-9/h3-8H,2H2,1H3,(H,21,22,25)
InChIKeyQJLIXCRQXQXQRP-UHFFFAOYSA-N
MW400.81 g/mol
LogP4.95
Rot. Bonds4

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

4-chloro-N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide (PubChem CID 56848191) has the molecular formula C16H12ClF3N4OS and a molecular weight of 400.81 g/mol. Its IUPAC name is 4-chloro-N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide
PubChem CID56848191
Molecular FormulaC16H12ClF3N4OS
Molecular Weight400.81 g/mol
Exact Mass400.04
IUPAC Name4-chloro-N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide
SMILESCCn1nc(C(F)(F)F)cc1-c1cnc(NC(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C16H12ClF3N4OS/c1-2-24-11(7-13(23-24)16(18,19)20)12-8-21-15(26-12)22-14(25)9-3-5-10(17)6-4-9/h3-8H,2H2,1H3,(H,21,22,25)
InChIKeyQJLIXCRQXQXQRP-UHFFFAOYSA-N
XLogP4.95
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.81
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide (CID 56848191) is 4-chloro-N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide is CCn1nc(C(F)(F)F)cc1-c1cnc(NC(=O)c2ccc(Cl)cc2)s1.
What is the InChIKey of 4-chloro-N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is QJLIXCRQXQXQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N4OS/c1-2-24-11(7-13(23-24)16(18,19)20)12-8-21-15(26-12)22-14(25)9-3-5-10(17)6-4-9/h3-8H,2H2,1H3,(H,21,22,25).
What are the key properties of 4-chloro-N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide?
4-chloro-N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 400.81 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 56848191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).