3-(3-chloroanilino)-1-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one

C21H19Cl2N3O — CID 30327670

IUPAC3-(3-chloroanilino)-1-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCC1(C)CC(=O)c2c(Nc3cccc(Cl)c3)nn(-c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C21H19Cl2N3O/c1-21(2)11-17-19(18(27)12-21)20(24-15-5-3-4-14(23)10-15)25-26(17)16-8-6-13(22)7-9-16/h3-10H,11-12H2,1-2H3,(H,24,25)
InChIKeyUMWDWQQHBGXQDI-UHFFFAOYSA-N
MW400.31 g/mol
LogP6.08
Rot. Bonds3

About 3-(3-chloroanilino)-1-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one

3-(3-chloroanilino)-1-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one (PubChem CID 30327670) has the molecular formula C21H19Cl2N3O and a molecular weight of 400.31 g/mol. Its IUPAC name is 3-(3-chloroanilino)-1-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name3-(3-chloroanilino)-1-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
PubChem CID30327670
Molecular FormulaC21H19Cl2N3O
Molecular Weight400.31 g/mol
Exact Mass399.09
IUPAC Name3-(3-chloroanilino)-1-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCC1(C)CC(=O)c2c(Nc3cccc(Cl)c3)nn(-c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C21H19Cl2N3O/c1-21(2)11-17-19(18(27)12-21)20(24-15-5-3-4-14(23)10-15)25-26(17)16-8-6-13(22)7-9-16/h3-10H,11-12H2,1-2H3,(H,24,25)
InChIKeyUMWDWQQHBGXQDI-UHFFFAOYSA-N
XLogP6.08
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.31
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-3-(3,4-dichloroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one
CID 30327731
1-(4-chlorophenyl)-3-(4-fluoroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one
CID 30327681
3-(3-chloro-4-methylanilino)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
CID 17035460
(6S)-3-(3-chloroanilino)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 29109202
3-(4-ethylanilino)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
CID 17035520
1-(4-chlorophenyl)-3-(3,5-dimethylanilino)-6,7-dihydro-5H-indazol-4-one
CID 30327399
4-(3-chloroanilino)-7,7-dimethyl-2,3,6,8-tetrahydro-1H-cyclopenta[c]quinolin-9-one
CID 14547101
3-(2-ethylanilino)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
CID 17035456
1-(4-chlorophenyl)-3-(4-ethylanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 43903684
4-(4-chloroanilino)-7,7-dimethyl-2-(3-methylanilino)-6,8-dihydroquinazolin-5-one
CID 30320311
1-(2,5-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
CID 5091282
1-(2,4-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
CID 715222

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloroanilino)-1-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 3-(3-chloroanilino)-1-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one (CID 30327670) is 3-(3-chloroanilino)-1-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 3-(3-chloroanilino)-1-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 3-(3-chloroanilino)-1-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one is CC1(C)CC(=O)c2c(Nc3cccc(Cl)c3)nn(-c3ccc(Cl)cc3)c2C1.
What is the InChIKey of 3-(3-chloroanilino)-1-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The InChIKey is UMWDWQQHBGXQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O/c1-21(2)11-17-19(18(27)12-21)20(24-15-5-3-4-14(23)10-15)25-26(17)16-8-6-13(22)7-9-16/h3-10H,11-12H2,1-2H3,(H,24,25).
What are the key properties of 3-(3-chloroanilino)-1-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
3-(3-chloroanilino)-1-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one has a molecular weight of 400.31 g/mol, XLogP of 6.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloroanilino)-1-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 30327670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).