4-(4-bromophenyl)-3-(4-chlorophenyl)-7,7-dimethyl-4,4a,6,8,8a,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-one

C24H23BrClN3O — CID 135501121

IUPAC4-(4-bromophenyl)-3-(4-chlorophenyl)-7,7-dimethyl-4,4a,6,8,8a,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-one
SMILESCC1(C)CC(=O)C2C(C1)Nc1n[nH]c(-c3ccc(Cl)cc3)c1C2c1ccc(Br)cc1
InChIInChI=1S/C24H23BrClN3O/c1-24(2)11-17-20(18(30)12-24)19(13-3-7-15(25)8-4-13)21-22(28-29-23(21)27-17)14-5-9-16(26)10-6-14/h3-10,17,19-20H,11-12H2,1-2H3,(H2,27,28,29)
InChIKeyOPCJRECNTIRDGI-UHFFFAOYSA-N
MW484.83 g/mol
LogP6.42
Rot. Bonds2

About 4-(4-bromophenyl)-3-(4-chlorophenyl)-7,7-dimethyl-4,4a,6,8,8a,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-one

4-(4-bromophenyl)-3-(4-chlorophenyl)-7,7-dimethyl-4,4a,6,8,8a,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-one (PubChem CID 135501121) has the molecular formula C24H23BrClN3O and a molecular weight of 484.83 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-(4-chlorophenyl)-7,7-dimethyl-4,4a,6,8,8a,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-(4-chlorophenyl)-7,7-dimethyl-4,4a,6,8,8a,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-one
PubChem CID135501121
Molecular FormulaC24H23BrClN3O
Molecular Weight484.83 g/mol
Exact Mass483.07
IUPAC Name4-(4-bromophenyl)-3-(4-chlorophenyl)-7,7-dimethyl-4,4a,6,8,8a,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-one
SMILESCC1(C)CC(=O)C2C(C1)Nc1n[nH]c(-c3ccc(Cl)cc3)c1C2c1ccc(Br)cc1
InChIInChI=1S/C24H23BrClN3O/c1-24(2)11-17-20(18(30)12-24)19(13-3-7-15(25)8-4-13)21-22(28-29-23(21)27-17)14-5-9-16(26)10-6-14/h3-10,17,19-20H,11-12H2,1-2H3,(H2,27,28,29)
InChIKeyOPCJRECNTIRDGI-UHFFFAOYSA-N
XLogP6.42
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.83
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(4-bromophenyl)-3-(4-chlorophenyl)-7,7-dimethyl-4,4a,6,8,8a,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-bis(4-chlorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 135621383
3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 135620687
3-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 135833491
(4S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136718297
4-(4-bromophenyl)-3-phenyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 135621384
(4S)-6-amino-4-(4-bromophenyl)-3-(4-cyclohexylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1213882
5-(4-bromophenyl)-4,6-bis(4-chlorophenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 45112828
4-(4-bromophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135594826
1-bromo-4-[4-(4-chlorophenyl)phenyl]benzene
CID 151204294
3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 135621381
(4R)-6-amino-4-(4-bromophenyl)-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 993591
(4R)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136915567

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-(4-chlorophenyl)-7,7-dimethyl-4,4a,6,8,8a,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The IUPAC name of 4-(4-bromophenyl)-3-(4-chlorophenyl)-7,7-dimethyl-4,4a,6,8,8a,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-one (CID 135501121) is 4-(4-bromophenyl)-3-(4-chlorophenyl)-7,7-dimethyl-4,4a,6,8,8a,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-one.
What is the SMILES notation for 4-(4-bromophenyl)-3-(4-chlorophenyl)-7,7-dimethyl-4,4a,6,8,8a,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The canonical SMILES for 4-(4-bromophenyl)-3-(4-chlorophenyl)-7,7-dimethyl-4,4a,6,8,8a,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-one is CC1(C)CC(=O)C2C(C1)Nc1n[nH]c(-c3ccc(Cl)cc3)c1C2c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-3-(4-chlorophenyl)-7,7-dimethyl-4,4a,6,8,8a,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The InChIKey is OPCJRECNTIRDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrClN3O/c1-24(2)11-17-20(18(30)12-24)19(13-3-7-15(25)8-4-13)21-22(28-29-23(21)27-17)14-5-9-16(26)10-6-14/h3-10,17,19-20H,11-12H2,1-2H3,(H2,27,28,29).
What are the key properties of 4-(4-bromophenyl)-3-(4-chlorophenyl)-7,7-dimethyl-4,4a,6,8,8a,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
4-(4-bromophenyl)-3-(4-chlorophenyl)-7,7-dimethyl-4,4a,6,8,8a,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-one has a molecular weight of 484.83 g/mol, XLogP of 6.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-(4-chlorophenyl)-7,7-dimethyl-4,4a,6,8,8a,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 135501121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).