ethyl 1-[6-[3-(hydroxymethyl)-5-prop-1-en-2-ylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C20H18F3N3O3S — CID 118628383

IUPACethyl 1-[6-[3-(hydroxymethyl)-5-prop-1-en-2-ylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESC=C(C)c1cc(CO)c(-c2cccc(-n3ncc(C(=O)OCC)c3C(F)(F)F)n2)s1
InChIInChI=1S/C20H18F3N3O3S/c1-4-29-19(28)13-9-24-26(18(13)20(21,22)23)16-7-5-6-14(25-16)17-12(10-27)8-15(30-17)11(2)3/h5-9,27H,2,4,10H2,1,3H3
InChIKeyDFDWWQPREFKGAT-UHFFFAOYSA-N
MW437.44 g/mol
LogP4.72
Rot. Bonds6

About ethyl 1-[6-[3-(hydroxymethyl)-5-prop-1-en-2-ylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[6-[3-(hydroxymethyl)-5-prop-1-en-2-ylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 118628383) has the molecular formula C20H18F3N3O3S and a molecular weight of 437.44 g/mol. Its IUPAC name is ethyl 1-[6-[3-(hydroxymethyl)-5-prop-1-en-2-ylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[3-(hydroxymethyl)-5-prop-1-en-2-ylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID118628383
Molecular FormulaC20H18F3N3O3S
Molecular Weight437.44 g/mol
Exact Mass437.10
IUPAC Nameethyl 1-[6-[3-(hydroxymethyl)-5-prop-1-en-2-ylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESC=C(C)c1cc(CO)c(-c2cccc(-n3ncc(C(=O)OCC)c3C(F)(F)F)n2)s1
InChIInChI=1S/C20H18F3N3O3S/c1-4-29-19(28)13-9-24-26(18(13)20(21,22)23)16-7-5-6-14(25-16)17-12(10-27)8-15(30-17)11(2)3/h5-9,27H,2,4,10H2,1,3H3
InChIKeyDFDWWQPREFKGAT-UHFFFAOYSA-N
XLogP4.72
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[3-(hydroxymethyl)-5-prop-1-en-2-ylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-[3-(hydroxymethyl)-5-prop-1-en-2-ylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 118628383) is ethyl 1-[6-[3-(hydroxymethyl)-5-prop-1-en-2-ylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[3-(hydroxymethyl)-5-prop-1-en-2-ylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[3-(hydroxymethyl)-5-prop-1-en-2-ylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is C=C(C)c1cc(CO)c(-c2cccc(-n3ncc(C(=O)OCC)c3C(F)(F)F)n2)s1.
What is the InChIKey of ethyl 1-[6-[3-(hydroxymethyl)-5-prop-1-en-2-ylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is DFDWWQPREFKGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3S/c1-4-29-19(28)13-9-24-26(18(13)20(21,22)23)16-7-5-6-14(25-16)17-12(10-27)8-15(30-17)11(2)3/h5-9,27H,2,4,10H2,1,3H3.
What are the key properties of ethyl 1-[6-[3-(hydroxymethyl)-5-prop-1-en-2-ylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[6-[3-(hydroxymethyl)-5-prop-1-en-2-ylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 437.44 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[3-(hydroxymethyl)-5-prop-1-en-2-ylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 118628383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).