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

C26H30N2O — CID 57395000

IUPAC3-(4-tert-butylphenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindazol-4-one
SMILESCc1ccc(-n2nc3c(c2-c2ccc(C(C)(C)C)cc2)C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C26H30N2O/c1-17-7-13-20(14-8-17)28-24(18-9-11-19(12-10-18)25(2,3)4)23-21(27-28)15-26(5,6)16-22(23)29/h7-14H,15-16H2,1-6H3
InChIKeyGIYCYUNNVJVPGK-UHFFFAOYSA-N
MW386.54 g/mol
LogP6.30
Rot. Bonds2

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

3-(4-tert-butylphenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindazol-4-one (PubChem CID 57395000) has the molecular formula C26H30N2O and a molecular weight of 386.54 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindazol-4-one
PubChem CID57395000
Molecular FormulaC26H30N2O
Molecular Weight386.54 g/mol
Exact Mass386.24
IUPAC Name3-(4-tert-butylphenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindazol-4-one
SMILESCc1ccc(-n2nc3c(c2-c2ccc(C(C)(C)C)cc2)C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C26H30N2O/c1-17-7-13-20(14-8-17)28-24(18-9-11-19(12-10-18)25(2,3)4)23-21(27-28)15-26(5,6)16-22(23)29/h7-14H,15-16H2,1-6H3
InChIKeyGIYCYUNNVJVPGK-UHFFFAOYSA-N
XLogP6.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 56.30
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)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindazol-4-one?
The IUPAC name of 3-(4-tert-butylphenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindazol-4-one (CID 57395000) is 3-(4-tert-butylphenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindazol-4-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindazol-4-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindazol-4-one is Cc1ccc(-n2nc3c(c2-c2ccc(C(C)(C)C)cc2)C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindazol-4-one?
The InChIKey is GIYCYUNNVJVPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O/c1-17-7-13-20(14-8-17)28-24(18-9-11-19(12-10-18)25(2,3)4)23-21(27-28)15-26(5,6)16-22(23)29/h7-14H,15-16H2,1-6H3.
What are the key properties of 3-(4-tert-butylphenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindazol-4-one?
3-(4-tert-butylphenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindazol-4-one has a molecular weight of 386.54 g/mol, XLogP of 6.30, 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)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindazol-4-one is sourced from PubChem (CID 57395000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).