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

C18H17Br2N3O — CID 91183239

IUPAC9-(3,4-dibromophenyl)-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CCC2=Nc3ccnn3C(c3ccc(Br)c(Br)c3)C2C1=O
InChIInChI=1S/C18H17Br2N3O/c1-18(2)7-5-13-15(17(18)24)16(23-14(22-13)6-8-21-23)10-3-4-11(19)12(20)9-10/h3-4,6,8-9,15-16H,5,7H2,1-2H3
InChIKeyCLRYJISJGNVSRS-UHFFFAOYSA-N
MW451.16 g/mol
LogP5.09
Rot. Bonds1

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

9-(3,4-dibromophenyl)-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one (PubChem CID 91183239) has the molecular formula C18H17Br2N3O and a molecular weight of 451.16 g/mol. Its IUPAC name is 9-(3,4-dibromophenyl)-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(3,4-dibromophenyl)-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one
PubChem CID91183239
Molecular FormulaC18H17Br2N3O
Molecular Weight451.16 g/mol
Exact Mass448.97
IUPAC Name9-(3,4-dibromophenyl)-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CCC2=Nc3ccnn3C(c3ccc(Br)c(Br)c3)C2C1=O
InChIInChI=1S/C18H17Br2N3O/c1-18(2)7-5-13-15(17(18)24)16(23-14(22-13)6-8-21-23)10-3-4-11(19)12(20)9-10/h3-4,6,8-9,15-16H,5,7H2,1-2H3
InChIKeyCLRYJISJGNVSRS-UHFFFAOYSA-N
XLogP5.09
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.16
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dibromophenyl)-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(3,4-dibromophenyl)-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one (CID 91183239) is 9-(3,4-dibromophenyl)-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(3,4-dibromophenyl)-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(3,4-dibromophenyl)-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one is CC1(C)CCC2=Nc3ccnn3C(c3ccc(Br)c(Br)c3)C2C1=O.
What is the InChIKey of 9-(3,4-dibromophenyl)-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one?
The InChIKey is CLRYJISJGNVSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Br2N3O/c1-18(2)7-5-13-15(17(18)24)16(23-14(22-13)6-8-21-23)10-3-4-11(19)12(20)9-10/h3-4,6,8-9,15-16H,5,7H2,1-2H3.
What are the key properties of 9-(3,4-dibromophenyl)-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one?
9-(3,4-dibromophenyl)-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one has a molecular weight of 451.16 g/mol, XLogP of 5.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dibromophenyl)-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 91183239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).