9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one

C18H17BrFN3O — CID 91009808

IUPAC9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CCC2=Nc3ccnn3C(c3ccc(F)c(Br)c3)C2C1=O
InChIInChI=1S/C18H17BrFN3O/c1-18(2)7-5-13-15(17(18)24)16(23-14(22-13)6-8-21-23)10-3-4-12(20)11(19)9-10/h3-4,6,8-9,15-16H,5,7H2,1-2H3
InChIKeyIWGFPAPSIUNLMD-UHFFFAOYSA-N
MW390.26 g/mol
LogP4.47
Rot. Bonds1

About 9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one

9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one (PubChem CID 91009808) has the molecular formula C18H17BrFN3O and a molecular weight of 390.26 g/mol. Its IUPAC name is 9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one
PubChem CID91009808
Molecular FormulaC18H17BrFN3O
Molecular Weight390.26 g/mol
Exact Mass389.05
IUPAC Name9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CCC2=Nc3ccnn3C(c3ccc(F)c(Br)c3)C2C1=O
InChIInChI=1S/C18H17BrFN3O/c1-18(2)7-5-13-15(17(18)24)16(23-14(22-13)6-8-21-23)10-3-4-12(20)11(19)9-10/h3-4,6,8-9,15-16H,5,7H2,1-2H3
InChIKeyIWGFPAPSIUNLMD-UHFFFAOYSA-N
XLogP4.47
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one (CID 91009808) is 9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one is CC1(C)CCC2=Nc3ccnn3C(c3ccc(F)c(Br)c3)C2C1=O.
What is the InChIKey of 9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one?
The InChIKey is IWGFPAPSIUNLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN3O/c1-18(2)7-5-13-15(17(18)24)16(23-14(22-13)6-8-21-23)10-3-4-12(20)11(19)9-10/h3-4,6,8-9,15-16H,5,7H2,1-2H3.
What are the key properties of 9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one?
9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one has a molecular weight of 390.26 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 91009808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).