2-(4-bromophenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one

C16H14BrN3O — CID 819052

IUPAC2-(4-bromophenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one
SMILESO=c1c2c(nc3cc(-c4ccc(Br)cc4)[nH]n13)CCCC2
InChIInChI=1S/C16H14BrN3O/c17-11-7-5-10(6-8-11)14-9-15-18-13-4-2-1-3-12(13)16(21)20(15)19-14/h5-9,19H,1-4H2
InChIKeyAEDUUUXZVIIVHZ-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.33
Rot. Bonds1

About 2-(4-bromophenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one

2-(4-bromophenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one (PubChem CID 819052) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one
PubChem CID819052
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC Name2-(4-bromophenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one
SMILESO=c1c2c(nc3cc(-c4ccc(Br)cc4)[nH]n13)CCCC2
InChIInChI=1S/C16H14BrN3O/c17-11-7-5-10(6-8-11)14-9-15-18-13-4-2-1-3-12(13)16(21)20(15)19-14/h5-9,19H,1-4H2
InChIKeyAEDUUUXZVIIVHZ-UHFFFAOYSA-N
XLogP3.33
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one?
The IUPAC name of 2-(4-bromophenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one (CID 819052) is 2-(4-bromophenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one.
What is the SMILES notation for 2-(4-bromophenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one?
The canonical SMILES for 2-(4-bromophenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one is O=c1c2c(nc3cc(-c4ccc(Br)cc4)[nH]n13)CCCC2.
What is the InChIKey of 2-(4-bromophenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one?
The InChIKey is AEDUUUXZVIIVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O/c17-11-7-5-10(6-8-11)14-9-15-18-13-4-2-1-3-12(13)16(21)20(15)19-14/h5-9,19H,1-4H2.
What are the key properties of 2-(4-bromophenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one?
2-(4-bromophenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one has a molecular weight of 344.21 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one is sourced from PubChem (CID 819052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).