ethyl 5-[5-(5-fluoro-3-pyridinyl)-2-methylthiophen-3-yl]-1-methylpyrazole-3-carboxylate

C17H16FN3O2S — CID 118617469

IUPACethyl 5-[5-(5-fluoro-3-pyridinyl)-2-methylthiophen-3-yl]-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(-c3cncc(F)c3)sc2C)n(C)n1
InChIInChI=1S/C17H16FN3O2S/c1-4-23-17(22)14-7-15(21(3)20-14)13-6-16(24-10(13)2)11-5-12(18)9-19-8-11/h5-9H,4H2,1-3H3
InChIKeyYIIXAZGHBUUOBQ-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.83
Rot. Bonds4

About ethyl 5-[5-(5-fluoro-3-pyridinyl)-2-methylthiophen-3-yl]-1-methylpyrazole-3-carboxylate

ethyl 5-[5-(5-fluoro-3-pyridinyl)-2-methylthiophen-3-yl]-1-methylpyrazole-3-carboxylate (PubChem CID 118617469) has the molecular formula C17H16FN3O2S and a molecular weight of 345.40 g/mol. Its IUPAC name is ethyl 5-[5-(5-fluoro-3-pyridinyl)-2-methylthiophen-3-yl]-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[5-(5-fluoro-3-pyridinyl)-2-methylthiophen-3-yl]-1-methylpyrazole-3-carboxylate
PubChem CID118617469
Molecular FormulaC17H16FN3O2S
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC Nameethyl 5-[5-(5-fluoro-3-pyridinyl)-2-methylthiophen-3-yl]-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(-c3cncc(F)c3)sc2C)n(C)n1
InChIInChI=1S/C17H16FN3O2S/c1-4-23-17(22)14-7-15(21(3)20-14)13-6-16(24-10(13)2)11-5-12(18)9-19-8-11/h5-9H,4H2,1-3H3
InChIKeyYIIXAZGHBUUOBQ-UHFFFAOYSA-N
XLogP3.83
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-(5-fluoro-3-pyridinyl)-2-methylthiophen-3-yl]-1-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[5-(5-fluoro-3-pyridinyl)-2-methylthiophen-3-yl]-1-methylpyrazole-3-carboxylate (CID 118617469) is ethyl 5-[5-(5-fluoro-3-pyridinyl)-2-methylthiophen-3-yl]-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[5-(5-fluoro-3-pyridinyl)-2-methylthiophen-3-yl]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[5-(5-fluoro-3-pyridinyl)-2-methylthiophen-3-yl]-1-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cc(-c3cncc(F)c3)sc2C)n(C)n1.
What is the InChIKey of ethyl 5-[5-(5-fluoro-3-pyridinyl)-2-methylthiophen-3-yl]-1-methylpyrazole-3-carboxylate?
The InChIKey is YIIXAZGHBUUOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2S/c1-4-23-17(22)14-7-15(21(3)20-14)13-6-16(24-10(13)2)11-5-12(18)9-19-8-11/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 5-[5-(5-fluoro-3-pyridinyl)-2-methylthiophen-3-yl]-1-methylpyrazole-3-carboxylate?
ethyl 5-[5-(5-fluoro-3-pyridinyl)-2-methylthiophen-3-yl]-1-methylpyrazole-3-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-(5-fluoro-3-pyridinyl)-2-methylthiophen-3-yl]-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 118617469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).