(4-ethylsulfonylpiperazin-1-yl)-(7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone

C12H17FN4O4S — CID 91960075

IUPAC(4-ethylsulfonylpiperazin-1-yl)-(7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone
SMILESCCS(=O)(=O)N1CCN(C(=O)c2nn3c(c2F)OCC3)CC1
InChIInChI=1S/C12H17FN4O4S/c1-2-22(19,20)16-5-3-15(4-6-16)11(18)10-9(13)12-17(14-10)7-8-21-12/h2-8H2,1H3
InChIKeyHPIWZOBQUHYWBH-UHFFFAOYSA-N
MW332.36 g/mol
LogP-0.48
Rot. Bonds3

About (4-ethylsulfonylpiperazin-1-yl)-(7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone

(4-ethylsulfonylpiperazin-1-yl)-(7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone (PubChem CID 91960075) has the molecular formula C12H17FN4O4S and a molecular weight of 332.36 g/mol. Its IUPAC name is (4-ethylsulfonylpiperazin-1-yl)-(7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone.

Molecular Properties

Compound Name(4-ethylsulfonylpiperazin-1-yl)-(7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone
PubChem CID91960075
Molecular FormulaC12H17FN4O4S
Molecular Weight332.36 g/mol
Exact Mass332.10
IUPAC Name(4-ethylsulfonylpiperazin-1-yl)-(7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone
SMILESCCS(=O)(=O)N1CCN(C(=O)c2nn3c(c2F)OCC3)CC1
InChIInChI=1S/C12H17FN4O4S/c1-2-22(19,20)16-5-3-15(4-6-16)11(18)10-9(13)12-17(14-10)7-8-21-12/h2-8H2,1H3
InChIKeyHPIWZOBQUHYWBH-UHFFFAOYSA-N
XLogP-0.48
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-ethylsulfonylpiperazin-1-yl)-(7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone?
The IUPAC name of (4-ethylsulfonylpiperazin-1-yl)-(7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone (CID 91960075) is (4-ethylsulfonylpiperazin-1-yl)-(7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone.
What is the SMILES notation for (4-ethylsulfonylpiperazin-1-yl)-(7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone?
The canonical SMILES for (4-ethylsulfonylpiperazin-1-yl)-(7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone is CCS(=O)(=O)N1CCN(C(=O)c2nn3c(c2F)OCC3)CC1.
What is the InChIKey of (4-ethylsulfonylpiperazin-1-yl)-(7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone?
The InChIKey is HPIWZOBQUHYWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN4O4S/c1-2-22(19,20)16-5-3-15(4-6-16)11(18)10-9(13)12-17(14-10)7-8-21-12/h2-8H2,1H3.
What are the key properties of (4-ethylsulfonylpiperazin-1-yl)-(7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone?
(4-ethylsulfonylpiperazin-1-yl)-(7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone has a molecular weight of 332.36 g/mol, XLogP of -0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylsulfonylpiperazin-1-yl)-(7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone is sourced from PubChem (CID 91960075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).