2-(3-chlorophenyl)-3-(3,4-dichlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one

C21H17Cl3N2O — CID 57396827

IUPAC2-(3-chlorophenyl)-3-(3,4-dichlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCC1(C)CC(=O)c2c(nn(-c3cccc(Cl)c3)c2-c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C21H17Cl3N2O/c1-21(2)10-17-19(18(27)11-21)20(12-6-7-15(23)16(24)8-12)26(25-17)14-5-3-4-13(22)9-14/h3-9H,10-11H2,1-2H3
InChIKeyFWOTUKBPQCIXBN-UHFFFAOYSA-N
MW419.74 g/mol
LogP6.65
Rot. Bonds2

About 2-(3-chlorophenyl)-3-(3,4-dichlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one

2-(3-chlorophenyl)-3-(3,4-dichlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one (PubChem CID 57396827) has the molecular formula C21H17Cl3N2O and a molecular weight of 419.74 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-(3,4-dichlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-(3,4-dichlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
PubChem CID57396827
Molecular FormulaC21H17Cl3N2O
Molecular Weight419.74 g/mol
Exact Mass418.04
IUPAC Name2-(3-chlorophenyl)-3-(3,4-dichlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCC1(C)CC(=O)c2c(nn(-c3cccc(Cl)c3)c2-c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C21H17Cl3N2O/c1-21(2)10-17-19(18(27)11-21)20(12-6-7-15(23)16(24)8-12)26(25-17)14-5-3-4-13(22)9-14/h3-9H,10-11H2,1-2H3
InChIKeyFWOTUKBPQCIXBN-UHFFFAOYSA-N
XLogP6.65
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.74
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3-chlorophenyl)-3-(3,4-dichlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-(3,4-dichlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 2-(3-chlorophenyl)-3-(3,4-dichlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one (CID 57396827) is 2-(3-chlorophenyl)-3-(3,4-dichlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 2-(3-chlorophenyl)-3-(3,4-dichlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 2-(3-chlorophenyl)-3-(3,4-dichlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one is CC1(C)CC(=O)c2c(nn(-c3cccc(Cl)c3)c2-c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 2-(3-chlorophenyl)-3-(3,4-dichlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The InChIKey is FWOTUKBPQCIXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3N2O/c1-21(2)10-17-19(18(27)11-21)20(12-6-7-15(23)16(24)8-12)26(25-17)14-5-3-4-13(22)9-14/h3-9H,10-11H2,1-2H3.
What are the key properties of 2-(3-chlorophenyl)-3-(3,4-dichlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
2-(3-chlorophenyl)-3-(3,4-dichlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one has a molecular weight of 419.74 g/mol, XLogP of 6.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-(3,4-dichlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 57396827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).