6-(4-chlorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one

C22H15ClFN3O — CID 66503579

IUPAC6-(4-chlorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
SMILESO=C1CC(c2ccc(Cl)cc2)Cc2nc3c(-c4ccc(F)cc4)cnn3cc21
InChIInChI=1S/C22H15ClFN3O/c23-16-5-1-13(2-6-16)15-9-20-19(21(28)10-15)12-27-22(26-20)18(11-25-27)14-3-7-17(24)8-4-14/h1-8,11-12,15H,9-10H2
InChIKeyGHFXOYJWDANEIA-UHFFFAOYSA-N
MW391.83 g/mol
LogP5.10
Rot. Bonds2

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

6-(4-chlorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one (PubChem CID 66503579) has the molecular formula C22H15ClFN3O and a molecular weight of 391.83 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
PubChem CID66503579
Molecular FormulaC22H15ClFN3O
Molecular Weight391.83 g/mol
Exact Mass391.09
IUPAC Name6-(4-chlorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
SMILESO=C1CC(c2ccc(Cl)cc2)Cc2nc3c(-c4ccc(F)cc4)cnn3cc21
InChIInChI=1S/C22H15ClFN3O/c23-16-5-1-13(2-6-16)15-9-20-19(21(28)10-15)12-27-22(26-20)18(11-25-27)14-3-7-17(24)8-4-14/h1-8,11-12,15H,9-10H2
InChIKeyGHFXOYJWDANEIA-UHFFFAOYSA-N
XLogP5.10
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.83
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66503569
6-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 16652597
(6S)-6-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29108853
(6R)-2-(4-chlorophenyl)-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29100671
2-(4-chlorophenyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 17197639
2-(4-chloroanilino)-7-(4-fluorophenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 3581185
6-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-2-methyl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66503619
2-(4-chlorophenyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 16652660
3-(3-chlorophenyl)-6-(furan-2-yl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66503780
3-(3-methoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66503966
(6S)-2,6-bis(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29100674
6-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66503809

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 6-(4-chlorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one (CID 66503579) is 6-(4-chlorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one is O=C1CC(c2ccc(Cl)cc2)Cc2nc3c(-c4ccc(F)cc4)cnn3cc21.
What is the InChIKey of 6-(4-chlorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one?
The InChIKey is GHFXOYJWDANEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN3O/c23-16-5-1-13(2-6-16)15-9-20-19(21(28)10-15)12-27-22(26-20)18(11-25-27)14-3-7-17(24)8-4-14/h1-8,11-12,15H,9-10H2.
What are the key properties of 6-(4-chlorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one?
6-(4-chlorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one has a molecular weight of 391.83 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 66503579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).