3-bromo-2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine

C13H13BrFN3O — CID 162760395

IUPAC3-bromo-2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine
SMILESCC1(C)COc2c(Br)c(-c3ccc(F)cn3)nn2C1
InChIInChI=1S/C13H13BrFN3O/c1-13(2)6-18-12(19-7-13)10(14)11(17-18)9-4-3-8(15)5-16-9/h3-5H,6-7H2,1-2H3
InChIKeyHKXDZBSUMJKMRE-UHFFFAOYSA-N
MW326.17 g/mol
LogP3.27
Rot. Bonds1

About 3-bromo-2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine

3-bromo-2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine (PubChem CID 162760395) has the molecular formula C13H13BrFN3O and a molecular weight of 326.17 g/mol. Its IUPAC name is 3-bromo-2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine.

Molecular Properties

Compound Name3-bromo-2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine
PubChem CID162760395
Molecular FormulaC13H13BrFN3O
Molecular Weight326.17 g/mol
Exact Mass325.02
IUPAC Name3-bromo-2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine
SMILESCC1(C)COc2c(Br)c(-c3ccc(F)cn3)nn2C1
InChIInChI=1S/C13H13BrFN3O/c1-13(2)6-18-12(19-7-13)10(14)11(17-18)9-4-3-8(15)5-16-9/h3-5H,6-7H2,1-2H3
InChIKeyHKXDZBSUMJKMRE-UHFFFAOYSA-N
XLogP3.27
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine?
The IUPAC name of 3-bromo-2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine (CID 162760395) is 3-bromo-2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine.
What is the SMILES notation for 3-bromo-2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine?
The canonical SMILES for 3-bromo-2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine is CC1(C)COc2c(Br)c(-c3ccc(F)cn3)nn2C1.
What is the InChIKey of 3-bromo-2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine?
The InChIKey is HKXDZBSUMJKMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O/c1-13(2)6-18-12(19-7-13)10(14)11(17-18)9-4-3-8(15)5-16-9/h3-5H,6-7H2,1-2H3.
What are the key properties of 3-bromo-2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine?
3-bromo-2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine has a molecular weight of 326.17 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine is sourced from PubChem (CID 162760395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).