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

C21H12Cl2F3N3OS — CID 18832575

IUPACN-(2,5-dichlorophenyl)-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide
SMILESO=C(Nc1cc(Cl)ccc1Cl)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1
InChIInChI=1S/C21H12Cl2F3N3OS/c22-13-5-8-15(23)16(10-13)27-20(30)12-3-6-14(7-4-12)29-17(18-2-1-9-31-18)11-19(28-29)21(24,25)26/h1-11H,(H,27,30)
InChIKeyIHSAFZSBQIVKDD-UHFFFAOYSA-N
MW482.31 g/mol
LogP7.18
Rot. Bonds4

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

N-(2,5-dichlorophenyl)-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide (PubChem CID 18832575) has the molecular formula C21H12Cl2F3N3OS and a molecular weight of 482.31 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide
PubChem CID18832575
Molecular FormulaC21H12Cl2F3N3OS
Molecular Weight482.31 g/mol
Exact Mass481.00
IUPAC NameN-(2,5-dichlorophenyl)-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide
SMILESO=C(Nc1cc(Cl)ccc1Cl)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1
InChIInChI=1S/C21H12Cl2F3N3OS/c22-13-5-8-15(23)16(10-13)27-20(30)12-3-6-14(7-4-12)29-17(18-2-1-9-31-18)11-19(28-29)21(24,25)26/h1-11H,(H,27,30)
InChIKeyIHSAFZSBQIVKDD-UHFFFAOYSA-N
XLogP7.18
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.31
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methylphenyl)-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 18832586
N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 18832604
N-(3-methoxyphenyl)-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 18832519
2-methylpropyl 4-[[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]benzoate
CID 18832603
1-(3,5-dimethylphenyl)-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
CID 2811557
N-(2,4-dichlorophenyl)-4-(3-thiophen-2-ylpyrazol-1-yl)benzamide
CID 172876429
(5-methyl-2-propan-2-ylphenyl) 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 18832654
N-(5-acetamido-2-chlorophenyl)-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide
CID 59633084
4-[5-(4-chlorophenyl)triazol-1-yl]-N-(2,5-dichlorophenyl)benzamide
CID 16652383
N-(5-chloro-2-methoxyphenyl)-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide;molecular hydrogen
CID 161486575
N-[2-chloro-5-[[2-fluoro-5-(tetrazol-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 55813793
5-thiophen-2-yl-1,3-bis(trifluoromethyl)pyrazole
CID 140579512

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichlorophenyl)-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide?
The IUPAC name of N-(2,5-dichlorophenyl)-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide (CID 18832575) is N-(2,5-dichlorophenyl)-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide.
What is the SMILES notation for N-(2,5-dichlorophenyl)-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide?
The canonical SMILES for N-(2,5-dichlorophenyl)-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide is O=C(Nc1cc(Cl)ccc1Cl)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1.
What is the InChIKey of N-(2,5-dichlorophenyl)-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide?
The InChIKey is IHSAFZSBQIVKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2F3N3OS/c22-13-5-8-15(23)16(10-13)27-20(30)12-3-6-14(7-4-12)29-17(18-2-1-9-31-18)11-19(28-29)21(24,25)26/h1-11H,(H,27,30).
What are the key properties of N-(2,5-dichlorophenyl)-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide?
N-(2,5-dichlorophenyl)-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide has a molecular weight of 482.31 g/mol, XLogP of 7.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichlorophenyl)-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide is sourced from PubChem (CID 18832575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).