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

C25H27ClN2O — CID 57400188

IUPAC3-(4-tert-butylphenyl)-2-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCC1(C)CC(=O)c2c(nn(-c3ccc(Cl)cc3)c2-c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C25H27ClN2O/c1-24(2,3)17-8-6-16(7-9-17)23-22-20(14-25(4,5)15-21(22)29)27-28(23)19-12-10-18(26)11-13-19/h6-13H,14-15H2,1-5H3
InChIKeyPRDQFBJDVRSFOC-UHFFFAOYSA-N
MW406.96 g/mol
LogP6.65
Rot. Bonds2

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

3-(4-tert-butylphenyl)-2-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one (PubChem CID 57400188) has the molecular formula C25H27ClN2O and a molecular weight of 406.96 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-2-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-2-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
PubChem CID57400188
Molecular FormulaC25H27ClN2O
Molecular Weight406.96 g/mol
Exact Mass406.18
IUPAC Name3-(4-tert-butylphenyl)-2-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCC1(C)CC(=O)c2c(nn(-c3ccc(Cl)cc3)c2-c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C25H27ClN2O/c1-24(2,3)17-8-6-16(7-9-17)23-22-20(14-25(4,5)15-21(22)29)27-28(23)19-12-10-18(26)11-13-19/h6-13H,14-15H2,1-5H3
InChIKeyPRDQFBJDVRSFOC-UHFFFAOYSA-N
XLogP6.65
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.96
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-2-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 3-(4-tert-butylphenyl)-2-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one (CID 57400188) is 3-(4-tert-butylphenyl)-2-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-2-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-2-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one is CC1(C)CC(=O)c2c(nn(-c3ccc(Cl)cc3)c2-c2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of 3-(4-tert-butylphenyl)-2-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The InChIKey is PRDQFBJDVRSFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O/c1-24(2,3)17-8-6-16(7-9-17)23-22-20(14-25(4,5)15-21(22)29)27-28(23)19-12-10-18(26)11-13-19/h6-13H,14-15H2,1-5H3.
What are the key properties of 3-(4-tert-butylphenyl)-2-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
3-(4-tert-butylphenyl)-2-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one has a molecular weight of 406.96 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 3-(4-tert-butylphenyl)-2-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 57400188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).