ethyl 1-[6-(3-ethenyl-5-methylthiophen-2-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C19H16F3N3O2S — CID 118628514

IUPACethyl 1-[6-(3-ethenyl-5-methylthiophen-2-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESC=Cc1cc(C)sc1-c1cccc(-n2ncc(C(=O)OCC)c2C(F)(F)F)n1
InChIInChI=1S/C19H16F3N3O2S/c1-4-12-9-11(3)28-16(12)14-7-6-8-15(24-14)25-17(19(20,21)22)13(10-23-25)18(26)27-5-2/h4,6-10H,1,5H2,2-3H3
InChIKeyGIRAKACFDUXQRI-UHFFFAOYSA-N
MW407.42 g/mol
LogP5.14
Rot. Bonds5

About ethyl 1-[6-(3-ethenyl-5-methylthiophen-2-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[6-(3-ethenyl-5-methylthiophen-2-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 118628514) has the molecular formula C19H16F3N3O2S and a molecular weight of 407.42 g/mol. Its IUPAC name is ethyl 1-[6-(3-ethenyl-5-methylthiophen-2-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(3-ethenyl-5-methylthiophen-2-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID118628514
Molecular FormulaC19H16F3N3O2S
Molecular Weight407.42 g/mol
Exact Mass407.09
IUPAC Nameethyl 1-[6-(3-ethenyl-5-methylthiophen-2-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESC=Cc1cc(C)sc1-c1cccc(-n2ncc(C(=O)OCC)c2C(F)(F)F)n1
InChIInChI=1S/C19H16F3N3O2S/c1-4-12-9-11(3)28-16(12)14-7-6-8-15(24-14)25-17(19(20,21)22)13(10-23-25)18(26)27-5-2/h4,6-10H,1,5H2,2-3H3
InChIKeyGIRAKACFDUXQRI-UHFFFAOYSA-N
XLogP5.14
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.42
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(3-ethenyl-5-methylthiophen-2-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-(3-ethenyl-5-methylthiophen-2-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 118628514) is ethyl 1-[6-(3-ethenyl-5-methylthiophen-2-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-(3-ethenyl-5-methylthiophen-2-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-(3-ethenyl-5-methylthiophen-2-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is C=Cc1cc(C)sc1-c1cccc(-n2ncc(C(=O)OCC)c2C(F)(F)F)n1.
What is the InChIKey of ethyl 1-[6-(3-ethenyl-5-methylthiophen-2-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is GIRAKACFDUXQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2S/c1-4-12-9-11(3)28-16(12)14-7-6-8-15(24-14)25-17(19(20,21)22)13(10-23-25)18(26)27-5-2/h4,6-10H,1,5H2,2-3H3.
What are the key properties of ethyl 1-[6-(3-ethenyl-5-methylthiophen-2-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[6-(3-ethenyl-5-methylthiophen-2-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 407.42 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(3-ethenyl-5-methylthiophen-2-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 118628514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).