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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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).