3-(4-bromophenyl)-7,7-dimethyl-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-one

C24H20BrN3O — CID 2794326

IUPAC3-(4-bromophenyl)-7,7-dimethyl-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-one
SMILESCC1(C)CC(=O)c2cc3c(-c4ccc(Br)cc4)nn(-c4ccccc4)c3nc2C1
InChIInChI=1S/C24H20BrN3O/c1-24(2)13-20-18(21(29)14-24)12-19-22(15-8-10-16(25)11-9-15)27-28(23(19)26-20)17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3
InChIKeyBAOMUKNANOEDBC-UHFFFAOYSA-N
MW446.35 g/mol
LogP6.01
Rot. Bonds2

About 3-(4-bromophenyl)-7,7-dimethyl-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-one

3-(4-bromophenyl)-7,7-dimethyl-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-one (PubChem CID 2794326) has the molecular formula C24H20BrN3O and a molecular weight of 446.35 g/mol. Its IUPAC name is 3-(4-bromophenyl)-7,7-dimethyl-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-7,7-dimethyl-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-one
PubChem CID2794326
Molecular FormulaC24H20BrN3O
Molecular Weight446.35 g/mol
Exact Mass445.08
IUPAC Name3-(4-bromophenyl)-7,7-dimethyl-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-one
SMILESCC1(C)CC(=O)c2cc3c(-c4ccc(Br)cc4)nn(-c4ccccc4)c3nc2C1
InChIInChI=1S/C24H20BrN3O/c1-24(2)13-20-18(21(29)14-24)12-19-22(15-8-10-16(25)11-9-15)27-28(23(19)26-20)17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3
InChIKeyBAOMUKNANOEDBC-UHFFFAOYSA-N
XLogP6.01
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.35
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one
CID 156597568
3,6-bis(4-bromophenyl)-1-phenylpyrazolo[5,4-b]pyridine-5-carbonitrile
CID 11656654
2-(4-bromophenyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
CID 62007872
3-(4-bromophenyl)-6-(4-methoxyphenyl)-1-phenylpyrazolo[5,4-b]pyridine
CID 2794308
4-(4-chlorophenyl)-3,7,7-trimethyl-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-one
CID 53243028
1,3-diphenyl-5,6,7,8-tetrahydropyrazolo[5,4-b]quinoline
CID 15853936
5-[4-(dimethylamino)phenyl]-1,8,8-trimethyl-3-phenyl-7,9-dihydropyrazolo[3,4-c]isoquinolin-6-one
CID 27036334
12-(4-bromophenyl)-7-methyl-10-phenyl-3-thia-8,10,11-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene
CID 25148312
2-(4-bromophenyl)-3-hydroxy-6,6-dimethyl-5,7-dihydrobenzimidazol-4-one
CID 51063586
8-(3,7,7-trimethyl-5-oxo-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-4-yl)naphthalene-1-carboxylic acid
CID 56950197
6,6-dimethyl-3-phenyl-1-(4-propan-2-ylphenyl)-5,7-dihydroindazol-4-one
CID 70121924
(4R)-4-(4-bromophenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 136856783

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-7,7-dimethyl-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-one?
The IUPAC name of 3-(4-bromophenyl)-7,7-dimethyl-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-one (CID 2794326) is 3-(4-bromophenyl)-7,7-dimethyl-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-one.
What is the SMILES notation for 3-(4-bromophenyl)-7,7-dimethyl-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-one?
The canonical SMILES for 3-(4-bromophenyl)-7,7-dimethyl-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-one is CC1(C)CC(=O)c2cc3c(-c4ccc(Br)cc4)nn(-c4ccccc4)c3nc2C1.
What is the InChIKey of 3-(4-bromophenyl)-7,7-dimethyl-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-one?
The InChIKey is BAOMUKNANOEDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O/c1-24(2)13-20-18(21(29)14-24)12-19-22(15-8-10-16(25)11-9-15)27-28(23(19)26-20)17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3.
What are the key properties of 3-(4-bromophenyl)-7,7-dimethyl-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-one?
3-(4-bromophenyl)-7,7-dimethyl-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-one has a molecular weight of 446.35 g/mol, XLogP of 6.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-7,7-dimethyl-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 2794326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).