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

C21H14ClF3N4OS — CID 59631902

IUPAC4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide
SMILESCc1csc(NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)n1
InChIInChI=1S/C21H14ClF3N4OS/c1-12-11-31-20(26-12)27-19(30)14-8-6-13(7-9-14)17-10-18(21(23,24)25)28-29(17)16-5-3-2-4-15(16)22/h2-11H,1H3,(H,26,27,30)
InChIKeyKHOSUHQJGMKUAN-UHFFFAOYSA-N
MW462.88 g/mol
LogP6.23
Rot. Bonds4

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

4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 59631902) has the molecular formula C21H14ClF3N4OS and a molecular weight of 462.88 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide
PubChem CID59631902
Molecular FormulaC21H14ClF3N4OS
Molecular Weight462.88 g/mol
Exact Mass462.05
IUPAC Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide
SMILESCc1csc(NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)n1
InChIInChI=1S/C21H14ClF3N4OS/c1-12-11-31-20(26-12)27-19(30)14-8-6-13(7-9-14)17-10-18(21(23,24)25)28-29(17)16-5-3-2-4-15(16)22/h2-11H,1H3,(H,26,27,30)
InChIKeyKHOSUHQJGMKUAN-UHFFFAOYSA-N
XLogP6.23
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.88
LogP ≤ 56.23
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-(4-methyl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide (CID 59631902) is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide is Cc1csc(NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)n1.
What is the InChIKey of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is KHOSUHQJGMKUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4OS/c1-12-11-31-20(26-12)27-19(30)14-8-6-13(7-9-14)17-10-18(21(23,24)25)28-29(17)16-5-3-2-4-15(16)22/h2-11H,1H3,(H,26,27,30).
What are the key properties of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide?
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 462.88 g/mol, XLogP of 6.23, 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-(4-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 59631902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).