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

C21H17Cl3N2O — CID 56930741

IUPAC2-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCC1(C)CC(=O)c2c(nn(-c3ccc(Cl)cc3)c2-c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C21H17Cl3N2O/c1-21(2)10-17-19(18(27)11-21)20(12-3-8-15(23)16(24)9-12)26(25-17)14-6-4-13(22)5-7-14/h3-9H,10-11H2,1-2H3
InChIKeyZGDPZCYJFYYGJR-UHFFFAOYSA-N
MW419.74 g/mol
LogP6.65
Rot. Bonds2

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

2-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one (PubChem CID 56930741) has the molecular formula C21H17Cl3N2O and a molecular weight of 419.74 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
PubChem CID56930741
Molecular FormulaC21H17Cl3N2O
Molecular Weight419.74 g/mol
Exact Mass418.04
IUPAC Name2-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCC1(C)CC(=O)c2c(nn(-c3ccc(Cl)cc3)c2-c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C21H17Cl3N2O/c1-21(2)10-17-19(18(27)11-21)20(12-3-8-15(23)16(24)9-12)26(25-17)14-6-4-13(22)5-7-14/h3-9H,10-11H2,1-2H3
InChIKeyZGDPZCYJFYYGJR-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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 2-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one (CID 56930741) is 2-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one is CC1(C)CC(=O)c2c(nn(-c3ccc(Cl)cc3)c2-c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The InChIKey is ZGDPZCYJFYYGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3N2O/c1-21(2)10-17-19(18(27)11-21)20(12-3-8-15(23)16(24)9-12)26(25-17)14-6-4-13(22)5-7-14/h3-9H,10-11H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
2-(4-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-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 56930741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).