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

C18H17BrFN3O — CID 135532722

IUPAC9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-4,5,6,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CCC2=C(C1=O)C(c1ccc(F)c(Br)c1)n1nccc1N2
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/h3-4,6,8-9,16,22H,5,7H2,1-2H3
InChIKeyMILIXOIWNDHELX-UHFFFAOYSA-N
MW390.26 g/mol
LogP4.44
Rot. Bonds1

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

9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-4,5,6,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one (PubChem CID 135532722) 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-4,5,6,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-4,5,6,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one
PubChem CID135532722
Molecular FormulaC18H17BrFN3O
Molecular Weight390.26 g/mol
Exact Mass389.05
IUPAC Name9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-4,5,6,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CCC2=C(C1=O)C(c1ccc(F)c(Br)c1)n1nccc1N2
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/h3-4,6,8-9,16,22H,5,7H2,1-2H3
InChIKeyMILIXOIWNDHELX-UHFFFAOYSA-N
XLogP4.44
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 54.44
H-Bond Donors ≤ 51
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-4,5,6,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-4,5,6,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one (CID 135532722) is 9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-4,5,6,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-4,5,6,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-4,5,6,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one is CC1(C)CCC2=C(C1=O)C(c1ccc(F)c(Br)c1)n1nccc1N2.
What is the InChIKey of 9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-4,5,6,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one?
The InChIKey is MILIXOIWNDHELX-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/h3-4,6,8-9,16,22H,5,7H2,1-2H3.
What are the key properties of 9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-4,5,6,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one?
9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-4,5,6,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one has a molecular weight of 390.26 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 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-4,5,6,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135532722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).