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

C16H13BrFN3O — CID 90786512

IUPAC9-(3-bromo-4-fluorophenyl)-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=Nc3ccnn3C(c3ccc(F)c(Br)c3)C12
InChIInChI=1S/C16H13BrFN3O/c17-10-8-9(4-5-11(10)18)16-15-12(2-1-3-13(15)22)20-14-6-7-19-21(14)16/h4-8,15-16H,1-3H2
InChIKeyTXOATUOAEZVSBB-UHFFFAOYSA-N
MW362.20 g/mol
LogP3.83
Rot. Bonds1

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

9-(3-bromo-4-fluorophenyl)-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one (PubChem CID 90786512) has the molecular formula C16H13BrFN3O and a molecular weight of 362.20 g/mol. Its IUPAC name is 9-(3-bromo-4-fluorophenyl)-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(3-bromo-4-fluorophenyl)-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one
PubChem CID90786512
Molecular FormulaC16H13BrFN3O
Molecular Weight362.20 g/mol
Exact Mass361.02
IUPAC Name9-(3-bromo-4-fluorophenyl)-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=Nc3ccnn3C(c3ccc(F)c(Br)c3)C12
InChIInChI=1S/C16H13BrFN3O/c17-10-8-9(4-5-11(10)18)16-15-12(2-1-3-13(15)22)20-14-6-7-19-21(14)16/h4-8,15-16H,1-3H2
InChIKeyTXOATUOAEZVSBB-UHFFFAOYSA-N
XLogP3.83
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 53.83
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)-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(3-bromo-4-fluorophenyl)-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one (CID 90786512) is 9-(3-bromo-4-fluorophenyl)-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(3-bromo-4-fluorophenyl)-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(3-bromo-4-fluorophenyl)-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=Nc3ccnn3C(c3ccc(F)c(Br)c3)C12.
What is the InChIKey of 9-(3-bromo-4-fluorophenyl)-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one?
The InChIKey is TXOATUOAEZVSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN3O/c17-10-8-9(4-5-11(10)18)16-15-12(2-1-3-13(15)22)20-14-6-7-19-21(14)16/h4-8,15-16H,1-3H2.
What are the key properties of 9-(3-bromo-4-fluorophenyl)-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one?
9-(3-bromo-4-fluorophenyl)-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one has a molecular weight of 362.20 g/mol, XLogP of 3.83, 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)-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 90786512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).