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

C22H20Cl2N2O — CID 57403801

IUPAC3-(3,4-dichlorophenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindazol-4-one
SMILESCc1ccc(-n2nc3c(c2-c2ccc(Cl)c(Cl)c2)C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C22H20Cl2N2O/c1-13-4-7-15(8-5-13)26-21(14-6-9-16(23)17(24)10-14)20-18(25-26)11-22(2,3)12-19(20)27/h4-10H,11-12H2,1-3H3
InChIKeyLLQNXSARCSHJAF-UHFFFAOYSA-N
MW399.32 g/mol
LogP6.31
Rot. Bonds2

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

3-(3,4-dichlorophenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindazol-4-one (PubChem CID 57403801) has the molecular formula C22H20Cl2N2O and a molecular weight of 399.32 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindazol-4-one
PubChem CID57403801
Molecular FormulaC22H20Cl2N2O
Molecular Weight399.32 g/mol
Exact Mass398.10
IUPAC Name3-(3,4-dichlorophenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindazol-4-one
SMILESCc1ccc(-n2nc3c(c2-c2ccc(Cl)c(Cl)c2)C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C22H20Cl2N2O/c1-13-4-7-15(8-5-13)26-21(14-6-9-16(23)17(24)10-14)20-18(25-26)11-22(2,3)12-19(20)27/h4-10H,11-12H2,1-3H3
InChIKeyLLQNXSARCSHJAF-UHFFFAOYSA-N
XLogP6.31
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.32
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindazol-4-one?
The IUPAC name of 3-(3,4-dichlorophenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindazol-4-one (CID 57403801) is 3-(3,4-dichlorophenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindazol-4-one.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindazol-4-one?
The canonical SMILES for 3-(3,4-dichlorophenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindazol-4-one is Cc1ccc(-n2nc3c(c2-c2ccc(Cl)c(Cl)c2)C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindazol-4-one?
The InChIKey is LLQNXSARCSHJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O/c1-13-4-7-15(8-5-13)26-21(14-6-9-16(23)17(24)10-14)20-18(25-26)11-22(2,3)12-19(20)27/h4-10H,11-12H2,1-3H3.
What are the key properties of 3-(3,4-dichlorophenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindazol-4-one?
3-(3,4-dichlorophenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindazol-4-one has a molecular weight of 399.32 g/mol, XLogP of 6.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindazol-4-one is sourced from PubChem (CID 57403801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).