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

C21H15ClF3N3O2S — CID 59632448

IUPAC4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-oxothiolan-3-yl)benzamide
SMILESO=C(NC1CCSC1=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C21H15ClF3N3O2S/c22-14-3-1-2-4-16(14)28-17(11-18(27-28)21(23,24)25)12-5-7-13(8-6-12)19(29)26-15-9-10-31-20(15)30/h1-8,11,15H,9-10H2,(H,26,29)
InChIKeyOHAAYOJSAAYRIN-UHFFFAOYSA-N
MW465.88 g/mol
LogP4.97
Rot. Bonds4

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

4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-oxothiolan-3-yl)benzamide (PubChem CID 59632448) has the molecular formula C21H15ClF3N3O2S and a molecular weight of 465.88 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-oxothiolan-3-yl)benzamide.

Molecular Properties

Compound Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-oxothiolan-3-yl)benzamide
PubChem CID59632448
Molecular FormulaC21H15ClF3N3O2S
Molecular Weight465.88 g/mol
Exact Mass465.05
IUPAC Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-oxothiolan-3-yl)benzamide
SMILESO=C(NC1CCSC1=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C21H15ClF3N3O2S/c22-14-3-1-2-4-16(14)28-17(11-18(27-28)21(23,24)25)12-5-7-13(8-6-12)19(29)26-15-9-10-31-20(15)30/h1-8,11,15H,9-10H2,(H,26,29)
InChIKeyOHAAYOJSAAYRIN-UHFFFAOYSA-N
XLogP4.97
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.88
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-oxothiolan-3-yl)benzamide?
The IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-oxothiolan-3-yl)benzamide (CID 59632448) is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-oxothiolan-3-yl)benzamide.
What is the SMILES notation for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-oxothiolan-3-yl)benzamide?
The canonical SMILES for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-oxothiolan-3-yl)benzamide is O=C(NC1CCSC1=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1.
What is the InChIKey of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-oxothiolan-3-yl)benzamide?
The InChIKey is OHAAYOJSAAYRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N3O2S/c22-14-3-1-2-4-16(14)28-17(11-18(27-28)21(23,24)25)12-5-7-13(8-6-12)19(29)26-15-9-10-31-20(15)30/h1-8,11,15H,9-10H2,(H,26,29).
What are the key properties of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-oxothiolan-3-yl)benzamide?
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-oxothiolan-3-yl)benzamide has a molecular weight of 465.88 g/mol, XLogP of 4.97, 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-(2-oxothiolan-3-yl)benzamide is sourced from PubChem (CID 59632448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).