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

C13H19FN4O5S — CID 91960083

IUPAC(7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone
SMILESCOCCS(=O)(=O)N1CCN(C(=O)c2nn3c(c2F)OCC3)CC1
InChIInChI=1S/C13H19FN4O5S/c1-22-8-9-24(20,21)17-4-2-16(3-5-17)12(19)11-10(14)13-18(15-11)6-7-23-13/h2-9H2,1H3
InChIKeyXNDUCKYIGXCPTQ-UHFFFAOYSA-N
MW362.38 g/mol
LogP-0.85
Rot. Bonds5

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

(7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone (PubChem CID 91960083) has the molecular formula C13H19FN4O5S and a molecular weight of 362.38 g/mol. Its IUPAC name is (7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone
PubChem CID91960083
Molecular FormulaC13H19FN4O5S
Molecular Weight362.38 g/mol
Exact Mass362.11
IUPAC Name(7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone
SMILESCOCCS(=O)(=O)N1CCN(C(=O)c2nn3c(c2F)OCC3)CC1
InChIInChI=1S/C13H19FN4O5S/c1-22-8-9-24(20,21)17-4-2-16(3-5-17)12(19)11-10(14)13-18(15-11)6-7-23-13/h2-9H2,1H3
InChIKeyXNDUCKYIGXCPTQ-UHFFFAOYSA-N
XLogP-0.85
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 5-0.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone?
The IUPAC name of (7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone (CID 91960083) is (7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone.
What is the SMILES notation for (7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone?
The canonical SMILES for (7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone is COCCS(=O)(=O)N1CCN(C(=O)c2nn3c(c2F)OCC3)CC1.
What is the InChIKey of (7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone?
The InChIKey is XNDUCKYIGXCPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN4O5S/c1-22-8-9-24(20,21)17-4-2-16(3-5-17)12(19)11-10(14)13-18(15-11)6-7-23-13/h2-9H2,1H3.
What are the key properties of (7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone?
(7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone has a molecular weight of 362.38 g/mol, XLogP of -0.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 91960083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).