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

C22H16ClF3N4OS — CID 87532421

IUPAC4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzamide
SMILESCc1nc(NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)sc1C
InChIInChI=1S/C22H16ClF3N4OS/c1-12-13(2)32-21(27-12)28-20(31)15-9-7-14(8-10-15)18-11-19(22(24,25)26)29-30(18)17-6-4-3-5-16(17)23/h3-11H,1-2H3,(H,27,28,31)
InChIKeyVOSZNKQVDPQEDY-UHFFFAOYSA-N
MW476.91 g/mol
LogP6.54
Rot. Bonds4

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

4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzamide (PubChem CID 87532421) has the molecular formula C22H16ClF3N4OS and a molecular weight of 476.91 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzamide
PubChem CID87532421
Molecular FormulaC22H16ClF3N4OS
Molecular Weight476.91 g/mol
Exact Mass476.07
IUPAC Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzamide
SMILESCc1nc(NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)sc1C
InChIInChI=1S/C22H16ClF3N4OS/c1-12-13(2)32-21(27-12)28-20(31)15-9-7-14(8-10-15)18-11-19(22(24,25)26)29-30(18)17-6-4-3-5-16(17)23/h3-11H,1-2H3,(H,27,28,31)
InChIKeyVOSZNKQVDPQEDY-UHFFFAOYSA-N
XLogP6.54
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.91
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-methylphenyl)benzamide
CID 68655922
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 59632158
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide
CID 68656832
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-methoxyphenyl)benzamide
CID 59633353
N-(2-chloro-4,6-dimethylphenyl)-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide
CID 68655683
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2,6-difluorophenyl)benzamide
CID 59633208
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[2-(trifluoromethyl)phenyl]benzamide
CID 59632992
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 59632907
N-(3-acetylphenyl)-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide
CID 68655668
2-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-3-methylbenzoic acid
CID 68655892
2-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-5-methylbenzoic acid
CID 59631868
N-(5-acetamido-2-chlorophenyl)-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide
CID 59633084

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzamide (CID 87532421) is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzamide is Cc1nc(NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)sc1C.
What is the InChIKey of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is VOSZNKQVDPQEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4OS/c1-12-13(2)32-21(27-12)28-20(31)15-9-7-14(8-10-15)18-11-19(22(24,25)26)29-30(18)17-6-4-3-5-16(17)23/h3-11H,1-2H3,(H,27,28,31).
What are the key properties of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzamide?
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 476.91 g/mol, XLogP of 6.54, 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-(4,5-dimethyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 87532421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).