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

C21H18Cl2N2O — CID 57402052

IUPAC3-(3,4-dichlorophenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one
SMILESCC1(C)CC(=O)c2c(nn(-c3ccccc3)c2-c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C21H18Cl2N2O/c1-21(2)11-17-19(18(26)12-21)20(13-8-9-15(22)16(23)10-13)25(24-17)14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3
InChIKeyKURAOZLNBKHULT-UHFFFAOYSA-N
MW385.29 g/mol
LogP6.00
Rot. Bonds2

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

3-(3,4-dichlorophenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one (PubChem CID 57402052) has the molecular formula C21H18Cl2N2O and a molecular weight of 385.29 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one
PubChem CID57402052
Molecular FormulaC21H18Cl2N2O
Molecular Weight385.29 g/mol
Exact Mass384.08
IUPAC Name3-(3,4-dichlorophenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one
SMILESCC1(C)CC(=O)c2c(nn(-c3ccccc3)c2-c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C21H18Cl2N2O/c1-21(2)11-17-19(18(26)12-21)20(13-8-9-15(22)16(23)10-13)25(24-17)14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3
InChIKeyKURAOZLNBKHULT-UHFFFAOYSA-N
XLogP6.00
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.29
LogP ≤ 56.00
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-phenyl-5,7-dihydroindazol-4-one?
The IUPAC name of 3-(3,4-dichlorophenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one (CID 57402052) is 3-(3,4-dichlorophenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 3-(3,4-dichlorophenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one is CC1(C)CC(=O)c2c(nn(-c3ccccc3)c2-c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one?
The InChIKey is KURAOZLNBKHULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O/c1-21(2)11-17-19(18(26)12-21)20(13-8-9-15(22)16(23)10-13)25(24-17)14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3.
What are the key properties of 3-(3,4-dichlorophenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one?
3-(3,4-dichlorophenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one has a molecular weight of 385.29 g/mol, XLogP of 6.00, 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-phenyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 57402052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).