2-propylsulfanylethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate

C22H20ClF3N2O2S — CID 68656079

IUPAC2-propylsulfanylethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate
SMILESCCCSCCOC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C22H20ClF3N2O2S/c1-2-12-31-13-11-30-21(29)16-9-7-15(8-10-16)19-14-20(22(24,25)26)27-28(19)18-6-4-3-5-17(18)23/h3-10,14H,2,11-13H2,1H3
InChIKeyTUTNKNCEZGBTLG-UHFFFAOYSA-N
MW468.93 g/mol
LogP6.51
Rot. Bonds8

About 2-propylsulfanylethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate

2-propylsulfanylethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate (PubChem CID 68656079) has the molecular formula C22H20ClF3N2O2S and a molecular weight of 468.93 g/mol. Its IUPAC name is 2-propylsulfanylethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate.

Molecular Properties

Compound Name2-propylsulfanylethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate
PubChem CID68656079
Molecular FormulaC22H20ClF3N2O2S
Molecular Weight468.93 g/mol
Exact Mass468.09
IUPAC Name2-propylsulfanylethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate
SMILESCCCSCCOC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C22H20ClF3N2O2S/c1-2-12-31-13-11-30-21(29)16-9-7-15(8-10-16)19-14-20(22(24,25)26)27-28(19)18-6-4-3-5-17(18)23/h3-10,14H,2,11-13H2,1H3
InChIKeyTUTNKNCEZGBTLG-UHFFFAOYSA-N
XLogP6.51
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.93
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)propyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate
CID 59632671
2-(4-methylphenyl)sulfonylethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate
CID 68656318
thiophen-3-ylmethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate
CID 68656311
thiophen-2-ylmethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate
CID 68655385
ethyl 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]piperidine-4-carboxylate
CID 59632014
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 59632859
methyl 3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]benzoate
CID 68655779
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(2-ethoxyphenyl)methyl]benzamide
CID 59631786
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-(4-methoxyphenyl)benzamide
CID 59633353
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]benzamide
CID 59632310
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-methyl-N-pyridin-4-ylbenzamide
CID 59633136

Frequently Asked Questions

What is the IUPAC name of 2-propylsulfanylethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate?
The IUPAC name of 2-propylsulfanylethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate (CID 68656079) is 2-propylsulfanylethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate.
What is the SMILES notation for 2-propylsulfanylethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate?
The canonical SMILES for 2-propylsulfanylethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate is CCCSCCOC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1.
What is the InChIKey of 2-propylsulfanylethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate?
The InChIKey is TUTNKNCEZGBTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O2S/c1-2-12-31-13-11-30-21(29)16-9-7-15(8-10-16)19-14-20(22(24,25)26)27-28(19)18-6-4-3-5-17(18)23/h3-10,14H,2,11-13H2,1H3.
What are the key properties of 2-propylsulfanylethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate?
2-propylsulfanylethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate has a molecular weight of 468.93 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfanylethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate is sourced from PubChem (CID 68656079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).