1-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-5-fluoro-3,3-dimethylisoquinolin-4-one

C17H12BrFN4O — CID 118368643

IUPAC1-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-5-fluoro-3,3-dimethylisoquinolin-4-one
SMILESCC1(C)N=C(c2cnc3c(Br)cnn3c2)c2cccc(F)c2C1=O
InChIInChI=1S/C17H12BrFN4O/c1-17(2)15(24)13-10(4-3-5-12(13)19)14(22-17)9-6-20-16-11(18)7-21-23(16)8-9/h3-8H,1-2H3
InChIKeyDLCLUFNEBQTZRV-UHFFFAOYSA-N
MW387.21 g/mol
LogP3.44
Rot. Bonds1

About 1-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-5-fluoro-3,3-dimethylisoquinolin-4-one

1-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-5-fluoro-3,3-dimethylisoquinolin-4-one (PubChem CID 118368643) has the molecular formula C17H12BrFN4O and a molecular weight of 387.21 g/mol. Its IUPAC name is 1-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-5-fluoro-3,3-dimethylisoquinolin-4-one.

Molecular Properties

Compound Name1-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-5-fluoro-3,3-dimethylisoquinolin-4-one
PubChem CID118368643
Molecular FormulaC17H12BrFN4O
Molecular Weight387.21 g/mol
Exact Mass386.02
IUPAC Name1-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-5-fluoro-3,3-dimethylisoquinolin-4-one
SMILESCC1(C)N=C(c2cnc3c(Br)cnn3c2)c2cccc(F)c2C1=O
InChIInChI=1S/C17H12BrFN4O/c1-17(2)15(24)13-10(4-3-5-12(13)19)14(22-17)9-6-20-16-11(18)7-21-23(16)8-9/h3-8H,1-2H3
InChIKeyDLCLUFNEBQTZRV-UHFFFAOYSA-N
XLogP3.44
TPSA59.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.21
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-5-fluoro-3,3-dimethylisoquinolin-4-one?
The IUPAC name of 1-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-5-fluoro-3,3-dimethylisoquinolin-4-one (CID 118368643) is 1-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-5-fluoro-3,3-dimethylisoquinolin-4-one.
What is the SMILES notation for 1-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-5-fluoro-3,3-dimethylisoquinolin-4-one?
The canonical SMILES for 1-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-5-fluoro-3,3-dimethylisoquinolin-4-one is CC1(C)N=C(c2cnc3c(Br)cnn3c2)c2cccc(F)c2C1=O.
What is the InChIKey of 1-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-5-fluoro-3,3-dimethylisoquinolin-4-one?
The InChIKey is DLCLUFNEBQTZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN4O/c1-17(2)15(24)13-10(4-3-5-12(13)19)14(22-17)9-6-20-16-11(18)7-21-23(16)8-9/h3-8H,1-2H3.
What are the key properties of 1-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-5-fluoro-3,3-dimethylisoquinolin-4-one?
1-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-5-fluoro-3,3-dimethylisoquinolin-4-one has a molecular weight of 387.21 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-5-fluoro-3,3-dimethylisoquinolin-4-one is sourced from PubChem (CID 118368643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).