6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4H-1,4-benzoxazin-3-one

C15H13ClFN3O3 — CID 78210220

IUPAC6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCC4)cc2N1
InChIInChI=1S/C15H13ClFN3O3/c16-14-13(15(22)20-4-2-1-3-19(14)20)8-5-10-11(6-9(8)17)23-7-12(21)18-10/h5-6H,1-4,7H2,(H,18,21)
InChIKeyCYYGJVMZOGETLN-UHFFFAOYSA-N
MW337.74 g/mol
LogP2.23
Rot. Bonds1

About 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4H-1,4-benzoxazin-3-one

6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4H-1,4-benzoxazin-3-one (PubChem CID 78210220) has the molecular formula C15H13ClFN3O3 and a molecular weight of 337.74 g/mol. Its IUPAC name is 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4H-1,4-benzoxazin-3-one
PubChem CID78210220
Molecular FormulaC15H13ClFN3O3
Molecular Weight337.74 g/mol
Exact Mass337.06
IUPAC Name6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCC4)cc2N1
InChIInChI=1S/C15H13ClFN3O3/c16-14-13(15(22)20-4-2-1-3-19(14)20)8-5-10-11(6-9(8)17)23-7-12(21)18-10/h5-6H,1-4,7H2,(H,18,21)
InChIKeyCYYGJVMZOGETLN-UHFFFAOYSA-N
XLogP2.23
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.74
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4H-1,4-benzoxazin-3-one (CID 78210220) is 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4H-1,4-benzoxazin-3-one is O=C1COc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCC4)cc2N1.
What is the InChIKey of 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4H-1,4-benzoxazin-3-one?
The InChIKey is CYYGJVMZOGETLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN3O3/c16-14-13(15(22)20-4-2-1-3-19(14)20)8-5-10-11(6-9(8)17)23-7-12(21)18-10/h5-6H,1-4,7H2,(H,18,21).
What are the key properties of 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4H-1,4-benzoxazin-3-one?
6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4H-1,4-benzoxazin-3-one has a molecular weight of 337.74 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 78210220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).