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

C21H18Cl3N3O — CID 30327731

IUPAC1-(4-chlorophenyl)-3-(3,4-dichloroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCC1(C)CC(=O)c2c(Nc3ccc(Cl)c(Cl)c3)nn(-c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C21H18Cl3N3O/c1-21(2)10-17-19(18(28)11-21)20(25-13-5-8-15(23)16(24)9-13)26-27(17)14-6-3-12(22)4-7-14/h3-9H,10-11H2,1-2H3,(H,25,26)
InChIKeyRSOVTQGGADRXNK-UHFFFAOYSA-N
MW434.75 g/mol
LogP6.73
Rot. Bonds3

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

1-(4-chlorophenyl)-3-(3,4-dichloroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one (PubChem CID 30327731) has the molecular formula C21H18Cl3N3O and a molecular weight of 434.75 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(3,4-dichloroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(3,4-dichloroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one
PubChem CID30327731
Molecular FormulaC21H18Cl3N3O
Molecular Weight434.75 g/mol
Exact Mass433.05
IUPAC Name1-(4-chlorophenyl)-3-(3,4-dichloroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCC1(C)CC(=O)c2c(Nc3ccc(Cl)c(Cl)c3)nn(-c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C21H18Cl3N3O/c1-21(2)10-17-19(18(28)11-21)20(25-13-5-8-15(23)16(24)9-13)26-27(17)14-6-3-12(22)4-7-14/h3-9H,10-11H2,1-2H3,(H,25,26)
InChIKeyRSOVTQGGADRXNK-UHFFFAOYSA-N
XLogP6.73
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.75
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(3,4-dichloroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 1-(4-chlorophenyl)-3-(3,4-dichloroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one (CID 30327731) is 1-(4-chlorophenyl)-3-(3,4-dichloroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(3,4-dichloroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-(3,4-dichloroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one is CC1(C)CC(=O)c2c(Nc3ccc(Cl)c(Cl)c3)nn(-c3ccc(Cl)cc3)c2C1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(3,4-dichloroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The InChIKey is RSOVTQGGADRXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3N3O/c1-21(2)10-17-19(18(28)11-21)20(25-13-5-8-15(23)16(24)9-13)26-27(17)14-6-3-12(22)4-7-14/h3-9H,10-11H2,1-2H3,(H,25,26).
What are the key properties of 1-(4-chlorophenyl)-3-(3,4-dichloroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one?
1-(4-chlorophenyl)-3-(3,4-dichloroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one has a molecular weight of 434.75 g/mol, XLogP of 6.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(3,4-dichloroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 30327731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).