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

C22H14ClF3N2O2S — CID 68656311

IUPACthiophen-3-ylmethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate
SMILESO=C(OCc1ccsc1)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C22H14ClF3N2O2S/c23-17-3-1-2-4-18(17)28-19(11-20(27-28)22(24,25)26)15-5-7-16(8-6-15)21(29)30-12-14-9-10-31-13-14/h1-11,13H,12H2
InChIKeyVIFYMCLKRBWIPS-UHFFFAOYSA-N
MW462.88 g/mol
LogP6.63
Rot. Bonds5

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

thiophen-3-ylmethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate (PubChem CID 68656311) has the molecular formula C22H14ClF3N2O2S and a molecular weight of 462.88 g/mol. Its IUPAC name is thiophen-3-ylmethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate.

Molecular Properties

Compound Namethiophen-3-ylmethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate
PubChem CID68656311
Molecular FormulaC22H14ClF3N2O2S
Molecular Weight462.88 g/mol
Exact Mass462.04
IUPAC Namethiophen-3-ylmethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate
SMILESO=C(OCc1ccsc1)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C22H14ClF3N2O2S/c23-17-3-1-2-4-18(17)28-19(11-20(27-28)22(24,25)26)15-5-7-16(8-6-15)21(29)30-12-14-9-10-31-13-14/h1-11,13H,12H2
InChIKeyVIFYMCLKRBWIPS-UHFFFAOYSA-N
XLogP6.63
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.88
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of thiophen-3-ylmethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate?
The IUPAC name of thiophen-3-ylmethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate (CID 68656311) is thiophen-3-ylmethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate.
What is the SMILES notation for thiophen-3-ylmethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate?
The canonical SMILES for thiophen-3-ylmethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate is O=C(OCc1ccsc1)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1.
What is the InChIKey of thiophen-3-ylmethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate?
The InChIKey is VIFYMCLKRBWIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N2O2S/c23-17-3-1-2-4-18(17)28-19(11-20(27-28)22(24,25)26)15-5-7-16(8-6-15)21(29)30-12-14-9-10-31-13-14/h1-11,13H,12H2.
What are the key properties of thiophen-3-ylmethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate?
thiophen-3-ylmethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate has a molecular weight of 462.88 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-3-ylmethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate is sourced from PubChem (CID 68656311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).