5-[[3-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1,2-thiazol-4-yl]methyl]-1-methylpyrazole-3-carbonitrile

C17H15FN4OS — CID 164718976

IUPAC5-[[3-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1,2-thiazol-4-yl]methyl]-1-methylpyrazole-3-carbonitrile
SMILESCC(O)c1cc(F)ccc1-c1nscc1Cc1cc(C#N)nn1C
InChIInChI=1S/C17H15FN4OS/c1-10(23)16-6-12(18)3-4-15(16)17-11(9-24-21-17)5-14-7-13(8-19)20-22(14)2/h3-4,6-7,9-10,23H,5H2,1-2H3
InChIKeyWJWBTZGOGFGAME-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.20
Rot. Bonds4

About 5-[[3-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1,2-thiazol-4-yl]methyl]-1-methylpyrazole-3-carbonitrile

5-[[3-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1,2-thiazol-4-yl]methyl]-1-methylpyrazole-3-carbonitrile (PubChem CID 164718976) has the molecular formula C17H15FN4OS and a molecular weight of 342.40 g/mol. Its IUPAC name is 5-[[3-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1,2-thiazol-4-yl]methyl]-1-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-[[3-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1,2-thiazol-4-yl]methyl]-1-methylpyrazole-3-carbonitrile
PubChem CID164718976
Molecular FormulaC17H15FN4OS
Molecular Weight342.40 g/mol
Exact Mass342.10
IUPAC Name5-[[3-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1,2-thiazol-4-yl]methyl]-1-methylpyrazole-3-carbonitrile
SMILESCC(O)c1cc(F)ccc1-c1nscc1Cc1cc(C#N)nn1C
InChIInChI=1S/C17H15FN4OS/c1-10(23)16-6-12(18)3-4-15(16)17-11(9-24-21-17)5-14-7-13(8-19)20-22(14)2/h3-4,6-7,9-10,23H,5H2,1-2H3
InChIKeyWJWBTZGOGFGAME-UHFFFAOYSA-N
XLogP3.20
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1,2-thiazol-4-yl]methyl]-1-methylpyrazole-3-carbonitrile?
The IUPAC name of 5-[[3-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1,2-thiazol-4-yl]methyl]-1-methylpyrazole-3-carbonitrile (CID 164718976) is 5-[[3-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1,2-thiazol-4-yl]methyl]-1-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-[[3-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1,2-thiazol-4-yl]methyl]-1-methylpyrazole-3-carbonitrile?
The canonical SMILES for 5-[[3-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1,2-thiazol-4-yl]methyl]-1-methylpyrazole-3-carbonitrile is CC(O)c1cc(F)ccc1-c1nscc1Cc1cc(C#N)nn1C.
What is the InChIKey of 5-[[3-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1,2-thiazol-4-yl]methyl]-1-methylpyrazole-3-carbonitrile?
The InChIKey is WJWBTZGOGFGAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4OS/c1-10(23)16-6-12(18)3-4-15(16)17-11(9-24-21-17)5-14-7-13(8-19)20-22(14)2/h3-4,6-7,9-10,23H,5H2,1-2H3.
What are the key properties of 5-[[3-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1,2-thiazol-4-yl]methyl]-1-methylpyrazole-3-carbonitrile?
5-[[3-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1,2-thiazol-4-yl]methyl]-1-methylpyrazole-3-carbonitrile has a molecular weight of 342.40 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1,2-thiazol-4-yl]methyl]-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 164718976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).