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

C25H22ClN3O — CID 53243028

IUPAC4-(4-chlorophenyl)-3,7,7-trimethyl-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-one
SMILESCc1nn(-c2ccccc2)c2nc3c(c(-c4ccc(Cl)cc4)c12)C(=O)CC(C)(C)C3
InChIInChI=1S/C25H22ClN3O/c1-15-21-22(16-9-11-17(26)12-10-16)23-19(13-25(2,3)14-20(23)30)27-24(21)29(28-15)18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3
InChIKeyRRIPGSMKVWHZGA-UHFFFAOYSA-N
MW415.92 g/mol
LogP6.20
Rot. Bonds2

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

4-(4-chlorophenyl)-3,7,7-trimethyl-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-one (PubChem CID 53243028) has the molecular formula C25H22ClN3O and a molecular weight of 415.92 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3,7,7-trimethyl-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3,7,7-trimethyl-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-one
PubChem CID53243028
Molecular FormulaC25H22ClN3O
Molecular Weight415.92 g/mol
Exact Mass415.15
IUPAC Name4-(4-chlorophenyl)-3,7,7-trimethyl-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-one
SMILESCc1nn(-c2ccccc2)c2nc3c(c(-c4ccc(Cl)cc4)c12)C(=O)CC(C)(C)C3
InChIInChI=1S/C25H22ClN3O/c1-15-21-22(16-9-11-17(26)12-10-16)23-19(13-25(2,3)14-20(23)30)27-24(21)29(28-15)18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3
InChIKeyRRIPGSMKVWHZGA-UHFFFAOYSA-N
XLogP6.20
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.92
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-(3,7,7-trimethyl-5-oxo-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-4-yl)naphthalene-1-carboxylic acid
CID 56950197
5-[4-(dimethylamino)phenyl]-1,8,8-trimethyl-3-phenyl-7,9-dihydropyrazolo[3,4-c]isoquinolin-6-one
CID 27036334
17-(4-bromophenyl)-13-(4-chlorophenyl)-15-methyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene
CID 102159407
13-(4-chlorophenyl)-17-(4-methoxyphenyl)-15-methyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene
CID 102159408
8,12-bis(4-chlorophenyl)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene
CID 155807564
6-methyl-8-[3-(6-methyl-10-oxo-4-phenyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl)phenyl]-4-phenyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-10-one
CID 16751577
3-methyl-4-(4-nitrophenyl)-1-phenyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinoline
CID 139233397
4-(4-bromophenyl)-3-methyl-1-phenyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinoline
CID 139233387
5'-chloro-8-(4-chlorophenyl)-1',6-dimethyl-4-phenylspiro[2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-12,3'-indole]-2'-one
CID 155812273
4-amino-3-methyl-1-phenyl-7,8-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one
CID 127243784
4-(2,4-dichlorophenyl)-3-methyl-1-phenyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinoline
CID 139233399
3-(4-bromophenyl)-7,7-dimethyl-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-one
CID 2794326

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3,7,7-trimethyl-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-one?
The IUPAC name of 4-(4-chlorophenyl)-3,7,7-trimethyl-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-one (CID 53243028) is 4-(4-chlorophenyl)-3,7,7-trimethyl-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-one.
What is the SMILES notation for 4-(4-chlorophenyl)-3,7,7-trimethyl-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-one?
The canonical SMILES for 4-(4-chlorophenyl)-3,7,7-trimethyl-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-one is Cc1nn(-c2ccccc2)c2nc3c(c(-c4ccc(Cl)cc4)c12)C(=O)CC(C)(C)C3.
What is the InChIKey of 4-(4-chlorophenyl)-3,7,7-trimethyl-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-one?
The InChIKey is RRIPGSMKVWHZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O/c1-15-21-22(16-9-11-17(26)12-10-16)23-19(13-25(2,3)14-20(23)30)27-24(21)29(28-15)18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3.
What are the key properties of 4-(4-chlorophenyl)-3,7,7-trimethyl-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-one?
4-(4-chlorophenyl)-3,7,7-trimethyl-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-one has a molecular weight of 415.92 g/mol, XLogP of 6.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3,7,7-trimethyl-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 53243028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).