(5-pyridin-2-ylthiophen-2-yl)methyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate

C27H17ClF3N3O2S — CID 68655826

IUPAC(5-pyridin-2-ylthiophen-2-yl)methyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate
SMILESO=C(OCc1ccc(-c2ccccn2)s1)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C27H17ClF3N3O2S/c28-20-5-1-2-7-22(20)34-23(15-25(33-34)27(29,30)31)17-8-10-18(11-9-17)26(35)36-16-19-12-13-24(37-19)21-6-3-4-14-32-21/h1-15H,16H2
InChIKeyJJPPSFMJTFHUJN-UHFFFAOYSA-N
MW539.97 g/mol
LogP7.69
Rot. Bonds6

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

(5-pyridin-2-ylthiophen-2-yl)methyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate (PubChem CID 68655826) has the molecular formula C27H17ClF3N3O2S and a molecular weight of 539.97 g/mol. Its IUPAC name is (5-pyridin-2-ylthiophen-2-yl)methyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate.

Molecular Properties

Compound Name(5-pyridin-2-ylthiophen-2-yl)methyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate
PubChem CID68655826
Molecular FormulaC27H17ClF3N3O2S
Molecular Weight539.97 g/mol
Exact Mass539.07
IUPAC Name(5-pyridin-2-ylthiophen-2-yl)methyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate
SMILESO=C(OCc1ccc(-c2ccccn2)s1)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C27H17ClF3N3O2S/c28-20-5-1-2-7-22(20)34-23(15-25(33-34)27(29,30)31)17-8-10-18(11-9-17)26(35)36-16-19-12-13-24(37-19)21-6-3-4-14-32-21/h1-15H,16H2
InChIKeyJJPPSFMJTFHUJN-UHFFFAOYSA-N
XLogP7.69
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.97
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-pyridin-2-ylthiophen-2-yl)methyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate?
The IUPAC name of (5-pyridin-2-ylthiophen-2-yl)methyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate (CID 68655826) is (5-pyridin-2-ylthiophen-2-yl)methyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate.
What is the SMILES notation for (5-pyridin-2-ylthiophen-2-yl)methyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate?
The canonical SMILES for (5-pyridin-2-ylthiophen-2-yl)methyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate is O=C(OCc1ccc(-c2ccccn2)s1)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1.
What is the InChIKey of (5-pyridin-2-ylthiophen-2-yl)methyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate?
The InChIKey is JJPPSFMJTFHUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClF3N3O2S/c28-20-5-1-2-7-22(20)34-23(15-25(33-34)27(29,30)31)17-8-10-18(11-9-17)26(35)36-16-19-12-13-24(37-19)21-6-3-4-14-32-21/h1-15H,16H2.
What are the key properties of (5-pyridin-2-ylthiophen-2-yl)methyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate?
(5-pyridin-2-ylthiophen-2-yl)methyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate has a molecular weight of 539.97 g/mol, XLogP of 7.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-pyridin-2-ylthiophen-2-yl)methyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate is sourced from PubChem (CID 68655826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).