ethyl 5-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-1-methylpyrazole-3-carboxylate

C16H15FN4O2S — CID 66634266

IUPACethyl 5-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2sc(-c3cncc(F)c3)nc2C)n(C)n1
InChIInChI=1S/C16H15FN4O2S/c1-4-23-16(22)12-6-13(21(3)20-12)14-9(2)19-15(24-14)10-5-11(17)8-18-7-10/h5-8H,4H2,1-3H3
InChIKeyJNIOJDWKRJOQKW-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.23
Rot. Bonds4

About ethyl 5-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-1-methylpyrazole-3-carboxylate

ethyl 5-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-1-methylpyrazole-3-carboxylate (PubChem CID 66634266) has the molecular formula C16H15FN4O2S and a molecular weight of 346.39 g/mol. Its IUPAC name is ethyl 5-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-1-methylpyrazole-3-carboxylate
PubChem CID66634266
Molecular FormulaC16H15FN4O2S
Molecular Weight346.39 g/mol
Exact Mass346.09
IUPAC Nameethyl 5-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2sc(-c3cncc(F)c3)nc2C)n(C)n1
InChIInChI=1S/C16H15FN4O2S/c1-4-23-16(22)12-6-13(21(3)20-12)14-9(2)19-15(24-14)10-5-11(17)8-18-7-10/h5-8H,4H2,1-3H3
InChIKeyJNIOJDWKRJOQKW-UHFFFAOYSA-N
XLogP3.23
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-1-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-1-methylpyrazole-3-carboxylate (CID 66634266) is ethyl 5-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-1-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2sc(-c3cncc(F)c3)nc2C)n(C)n1.
What is the InChIKey of ethyl 5-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-1-methylpyrazole-3-carboxylate?
The InChIKey is JNIOJDWKRJOQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O2S/c1-4-23-16(22)12-6-13(21(3)20-12)14-9(2)19-15(24-14)10-5-11(17)8-18-7-10/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 5-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-1-methylpyrazole-3-carboxylate?
ethyl 5-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-1-methylpyrazole-3-carboxylate has a molecular weight of 346.39 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 66634266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).