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

C17H14F3N3O3S — CID 118628866

IUPACethyl 1-[6-[3-(hydroxymethyl)thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(-c3sccc3CO)n2)c1C(F)(F)F
InChIInChI=1S/C17H14F3N3O3S/c1-2-26-16(25)11-8-21-23(15(11)17(18,19)20)13-5-3-4-12(22-13)14-10(9-24)6-7-27-14/h3-8,24H,2,9H2,1H3
InChIKeyBVYPYWIYAOLALG-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.68
Rot. Bonds5

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

ethyl 1-[6-[3-(hydroxymethyl)thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 118628866) has the molecular formula C17H14F3N3O3S and a molecular weight of 397.38 g/mol. Its IUPAC name is ethyl 1-[6-[3-(hydroxymethyl)thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[3-(hydroxymethyl)thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID118628866
Molecular FormulaC17H14F3N3O3S
Molecular Weight397.38 g/mol
Exact Mass397.07
IUPAC Nameethyl 1-[6-[3-(hydroxymethyl)thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(-c3sccc3CO)n2)c1C(F)(F)F
InChIInChI=1S/C17H14F3N3O3S/c1-2-26-16(25)11-8-21-23(15(11)17(18,19)20)13-5-3-4-12(22-13)14-10(9-24)6-7-27-14/h3-8,24H,2,9H2,1H3
InChIKeyBVYPYWIYAOLALG-UHFFFAOYSA-N
XLogP3.68
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.68
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)thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-[3-(hydroxymethyl)thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 118628866) is ethyl 1-[6-[3-(hydroxymethyl)thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[3-(hydroxymethyl)thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[3-(hydroxymethyl)thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(-c3sccc3CO)n2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[6-[3-(hydroxymethyl)thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is BVYPYWIYAOLALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3S/c1-2-26-16(25)11-8-21-23(15(11)17(18,19)20)13-5-3-4-12(22-13)14-10(9-24)6-7-27-14/h3-8,24H,2,9H2,1H3.
What are the key properties of ethyl 1-[6-[3-(hydroxymethyl)thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[6-[3-(hydroxymethyl)thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 397.38 g/mol, XLogP of 3.68, 5 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)thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 118628866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).