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

C22H20Cl2N2O — CID 57401981

IUPAC3-(3-chloro-4-methylphenyl)-2-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCc1ccc(-c2c3c(nn2-c2ccc(Cl)cc2)CC(C)(C)CC3=O)cc1Cl
InChIInChI=1S/C22H20Cl2N2O/c1-13-4-5-14(10-17(13)24)21-20-18(11-22(2,3)12-19(20)27)25-26(21)16-8-6-15(23)7-9-16/h4-10H,11-12H2,1-3H3
InChIKeyBISBRYMELPZPKW-UHFFFAOYSA-N
MW399.32 g/mol
LogP6.31
Rot. Bonds2

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

3-(3-chloro-4-methylphenyl)-2-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one (PubChem CID 57401981) has the molecular formula C22H20Cl2N2O and a molecular weight of 399.32 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-2-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-2-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
PubChem CID57401981
Molecular FormulaC22H20Cl2N2O
Molecular Weight399.32 g/mol
Exact Mass398.10
IUPAC Name3-(3-chloro-4-methylphenyl)-2-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCc1ccc(-c2c3c(nn2-c2ccc(Cl)cc2)CC(C)(C)CC3=O)cc1Cl
InChIInChI=1S/C22H20Cl2N2O/c1-13-4-5-14(10-17(13)24)21-20-18(11-22(2,3)12-19(20)27)25-26(21)16-8-6-15(23)7-9-16/h4-10H,11-12H2,1-3H3
InChIKeyBISBRYMELPZPKW-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-chloro-4-methylphenyl)-2-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-2-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one (CID 57401981) is 3-(3-chloro-4-methylphenyl)-2-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-2-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-2-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one is Cc1ccc(-c2c3c(nn2-c2ccc(Cl)cc2)CC(C)(C)CC3=O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-2-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The InChIKey is BISBRYMELPZPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O/c1-13-4-5-14(10-17(13)24)21-20-18(11-22(2,3)12-19(20)27)25-26(21)16-8-6-15(23)7-9-16/h4-10H,11-12H2,1-3H3.
What are the key properties of 3-(3-chloro-4-methylphenyl)-2-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
3-(3-chloro-4-methylphenyl)-2-(4-chlorophenyl)-6,6-dimethyl-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-chloro-4-methylphenyl)-2-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 57401981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).