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

C22H16Cl2FN3O — CID 135530468

IUPAC9-(3,4-dichlorophenyl)-3-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1C(c1ccc(Cl)c(Cl)c1)n1ncc(-c3cccc(F)c3)c1N2
InChIInChI=1S/C22H16Cl2FN3O/c23-16-8-7-13(10-17(16)24)21-20-18(5-2-6-19(20)29)27-22-15(11-26-28(21)22)12-3-1-4-14(25)9-12/h1,3-4,7-11,21,27H,2,5-6H2
InChIKeyPEIABFJTNRYIEW-UHFFFAOYSA-N
MW428.29 g/mol
LogP6.02
Rot. Bonds2

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

9-(3,4-dichlorophenyl)-3-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one (PubChem CID 135530468) has the molecular formula C22H16Cl2FN3O and a molecular weight of 428.29 g/mol. Its IUPAC name is 9-(3,4-dichlorophenyl)-3-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(3,4-dichlorophenyl)-3-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one
PubChem CID135530468
Molecular FormulaC22H16Cl2FN3O
Molecular Weight428.29 g/mol
Exact Mass427.07
IUPAC Name9-(3,4-dichlorophenyl)-3-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1C(c1ccc(Cl)c(Cl)c1)n1ncc(-c3cccc(F)c3)c1N2
InChIInChI=1S/C22H16Cl2FN3O/c23-16-8-7-13(10-17(16)24)21-20-18(5-2-6-19(20)29)27-22-15(11-26-28(21)22)12-3-1-4-14(25)9-12/h1,3-4,7-11,21,27H,2,5-6H2
InChIKeyPEIABFJTNRYIEW-UHFFFAOYSA-N
XLogP6.02
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.29
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dichlorophenyl)-3-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(3,4-dichlorophenyl)-3-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one (CID 135530468) is 9-(3,4-dichlorophenyl)-3-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(3,4-dichlorophenyl)-3-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(3,4-dichlorophenyl)-3-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1C(c1ccc(Cl)c(Cl)c1)n1ncc(-c3cccc(F)c3)c1N2.
What is the InChIKey of 9-(3,4-dichlorophenyl)-3-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one?
The InChIKey is PEIABFJTNRYIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2FN3O/c23-16-8-7-13(10-17(16)24)21-20-18(5-2-6-19(20)29)27-22-15(11-26-28(21)22)12-3-1-4-14(25)9-12/h1,3-4,7-11,21,27H,2,5-6H2.
What are the key properties of 9-(3,4-dichlorophenyl)-3-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one?
9-(3,4-dichlorophenyl)-3-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one has a molecular weight of 428.29 g/mol, XLogP of 6.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dichlorophenyl)-3-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135530468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).