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

C16H12Br2FN3O — CID 91152772

IUPAC3-bromo-9-(3-bromo-4-fluorophenyl)-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=Nc3c(Br)cnn3C(c3ccc(F)c(Br)c3)C12
InChIInChI=1S/C16H12Br2FN3O/c17-9-6-8(4-5-11(9)19)15-14-12(2-1-3-13(14)23)21-16-10(18)7-20-22(15)16/h4-7,14-15H,1-3H2
InChIKeyOVBUNYVUAZKWKZ-UHFFFAOYSA-N
MW441.10 g/mol
LogP4.59
Rot. Bonds1

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

3-bromo-9-(3-bromo-4-fluorophenyl)-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one (PubChem CID 91152772) has the molecular formula C16H12Br2FN3O and a molecular weight of 441.10 g/mol. Its IUPAC name is 3-bromo-9-(3-bromo-4-fluorophenyl)-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name3-bromo-9-(3-bromo-4-fluorophenyl)-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one
PubChem CID91152772
Molecular FormulaC16H12Br2FN3O
Molecular Weight441.10 g/mol
Exact Mass438.93
IUPAC Name3-bromo-9-(3-bromo-4-fluorophenyl)-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=Nc3c(Br)cnn3C(c3ccc(F)c(Br)c3)C12
InChIInChI=1S/C16H12Br2FN3O/c17-9-6-8(4-5-11(9)19)15-14-12(2-1-3-13(14)23)21-16-10(18)7-20-22(15)16/h4-7,14-15H,1-3H2
InChIKeyOVBUNYVUAZKWKZ-UHFFFAOYSA-N
XLogP4.59
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.10
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-9-(3-bromo-4-fluorophenyl)-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 3-bromo-9-(3-bromo-4-fluorophenyl)-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one (CID 91152772) is 3-bromo-9-(3-bromo-4-fluorophenyl)-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 3-bromo-9-(3-bromo-4-fluorophenyl)-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 3-bromo-9-(3-bromo-4-fluorophenyl)-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=Nc3c(Br)cnn3C(c3ccc(F)c(Br)c3)C12.
What is the InChIKey of 3-bromo-9-(3-bromo-4-fluorophenyl)-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one?
The InChIKey is OVBUNYVUAZKWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2FN3O/c17-9-6-8(4-5-11(9)19)15-14-12(2-1-3-13(14)23)21-16-10(18)7-20-22(15)16/h4-7,14-15H,1-3H2.
What are the key properties of 3-bromo-9-(3-bromo-4-fluorophenyl)-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one?
3-bromo-9-(3-bromo-4-fluorophenyl)-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one has a molecular weight of 441.10 g/mol, XLogP of 4.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-9-(3-bromo-4-fluorophenyl)-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 91152772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).