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

C20H12F3N3O2S — CID 18832657

IUPACpyridin-3-yl 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate
SMILESO=C(Oc1cccnc1)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1
InChIInChI=1S/C20H12F3N3O2S/c21-20(22,23)18-11-16(17-4-2-10-29-17)26(25-18)14-7-5-13(6-8-14)19(27)28-15-3-1-9-24-12-15/h1-12H
InChIKeyZLIHLIIPPZLFKV-UHFFFAOYSA-N
MW415.40 g/mol
LogP5.23
Rot. Bonds4

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

pyridin-3-yl 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate (PubChem CID 18832657) has the molecular formula C20H12F3N3O2S and a molecular weight of 415.40 g/mol. Its IUPAC name is pyridin-3-yl 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate.

Molecular Properties

Compound Namepyridin-3-yl 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate
PubChem CID18832657
Molecular FormulaC20H12F3N3O2S
Molecular Weight415.40 g/mol
Exact Mass415.06
IUPAC Namepyridin-3-yl 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate
SMILESO=C(Oc1cccnc1)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1
InChIInChI=1S/C20H12F3N3O2S/c21-20(22,23)18-11-16(17-4-2-10-29-17)26(25-18)14-7-5-13(6-8-14)19(27)28-15-3-1-9-24-12-15/h1-12H
InChIKeyZLIHLIIPPZLFKV-UHFFFAOYSA-N
XLogP5.23
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.40
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The IUPAC name of pyridin-3-yl 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate (CID 18832657) is pyridin-3-yl 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate.
What is the SMILES notation for pyridin-3-yl 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The canonical SMILES for pyridin-3-yl 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate is O=C(Oc1cccnc1)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1.
What is the InChIKey of pyridin-3-yl 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The InChIKey is ZLIHLIIPPZLFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N3O2S/c21-20(22,23)18-11-16(17-4-2-10-29-17)26(25-18)14-7-5-13(6-8-14)19(27)28-15-3-1-9-24-12-15/h1-12H.
What are the key properties of pyridin-3-yl 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
pyridin-3-yl 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate has a molecular weight of 415.40 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate is sourced from PubChem (CID 18832657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).