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

C21H18ClF3N2O2S — CID 59631930

IUPAC3-methylsulfanylpropyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate
SMILESCSCCCOC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C21H18ClF3N2O2S/c1-30-12-4-11-29-20(28)15-9-7-14(8-10-15)18-13-19(21(23,24)25)26-27(18)17-6-3-2-5-16(17)22/h2-3,5-10,13H,4,11-12H2,1H3
InChIKeyOMFXACOZEIWWGI-UHFFFAOYSA-N
MW454.90 g/mol
LogP6.12
Rot. Bonds7

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

3-methylsulfanylpropyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate (PubChem CID 59631930) has the molecular formula C21H18ClF3N2O2S and a molecular weight of 454.90 g/mol. Its IUPAC name is 3-methylsulfanylpropyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate.

Molecular Properties

Compound Name3-methylsulfanylpropyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate
PubChem CID59631930
Molecular FormulaC21H18ClF3N2O2S
Molecular Weight454.90 g/mol
Exact Mass454.07
IUPAC Name3-methylsulfanylpropyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate
SMILESCSCCCOC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C21H18ClF3N2O2S/c1-30-12-4-11-29-20(28)15-9-7-14(8-10-15)18-13-19(21(23,24)25)26-27(18)17-6-3-2-5-16(17)22/h2-3,5-10,13H,4,11-12H2,1H3
InChIKeyOMFXACOZEIWWGI-UHFFFAOYSA-N
XLogP6.12
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.90
LogP ≤ 56.12
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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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylpropyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate?
The IUPAC name of 3-methylsulfanylpropyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate (CID 59631930) is 3-methylsulfanylpropyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate.
What is the SMILES notation for 3-methylsulfanylpropyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate?
The canonical SMILES for 3-methylsulfanylpropyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate is CSCCCOC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1.
What is the InChIKey of 3-methylsulfanylpropyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate?
The InChIKey is OMFXACOZEIWWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O2S/c1-30-12-4-11-29-20(28)15-9-7-14(8-10-15)18-13-19(21(23,24)25)26-27(18)17-6-3-2-5-16(17)22/h2-3,5-10,13H,4,11-12H2,1H3.
What are the key properties of 3-methylsulfanylpropyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate?
3-methylsulfanylpropyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate has a molecular weight of 454.90 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylpropyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate is sourced from PubChem (CID 59631930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).