2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(3-hydroxyazetidin-1-yl)ethanone

C21H23FN4O2S — CID 86721189

IUPAC2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(3-hydroxyazetidin-1-yl)ethanone
SMILESCC(C)(C)n1ncc(-c2nc(CC(=O)N3CC(O)C3)cs2)c1-c1ccc(F)cc1
InChIInChI=1S/C21H23FN4O2S/c1-21(2,3)26-19(13-4-6-14(22)7-5-13)17(9-23-26)20-24-15(12-29-20)8-18(28)25-10-16(27)11-25/h4-7,9,12,16,27H,8,10-11H2,1-3H3
InChIKeyBAQHYHRDIGSHLK-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.31
Rot. Bonds4

About 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(3-hydroxyazetidin-1-yl)ethanone

2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(3-hydroxyazetidin-1-yl)ethanone (PubChem CID 86721189) has the molecular formula C21H23FN4O2S and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(3-hydroxyazetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(3-hydroxyazetidin-1-yl)ethanone
PubChem CID86721189
Molecular FormulaC21H23FN4O2S
Molecular Weight414.51 g/mol
Exact Mass414.15
IUPAC Name2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(3-hydroxyazetidin-1-yl)ethanone
SMILESCC(C)(C)n1ncc(-c2nc(CC(=O)N3CC(O)C3)cs2)c1-c1ccc(F)cc1
InChIInChI=1S/C21H23FN4O2S/c1-21(2,3)26-19(13-4-6-14(22)7-5-13)17(9-23-26)20-24-15(12-29-20)8-18(28)25-10-16(27)11-25/h4-7,9,12,16,27H,8,10-11H2,1-3H3
InChIKeyBAQHYHRDIGSHLK-UHFFFAOYSA-N
XLogP3.31
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The IUPAC name of 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(3-hydroxyazetidin-1-yl)ethanone (CID 86721189) is 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(3-hydroxyazetidin-1-yl)ethanone.
What is the SMILES notation for 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The canonical SMILES for 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(3-hydroxyazetidin-1-yl)ethanone is CC(C)(C)n1ncc(-c2nc(CC(=O)N3CC(O)C3)cs2)c1-c1ccc(F)cc1.
What is the InChIKey of 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The InChIKey is BAQHYHRDIGSHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2S/c1-21(2,3)26-19(13-4-6-14(22)7-5-13)17(9-23-26)20-24-15(12-29-20)8-18(28)25-10-16(27)11-25/h4-7,9,12,16,27H,8,10-11H2,1-3H3.
What are the key properties of 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(3-hydroxyazetidin-1-yl)ethanone?
2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(3-hydroxyazetidin-1-yl)ethanone has a molecular weight of 414.51 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(3-hydroxyazetidin-1-yl)ethanone is sourced from PubChem (CID 86721189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).