3-(4-ethylanilino)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one

C24H27N3O2 — CID 17035520

IUPAC3-(4-ethylanilino)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCCc1ccc(Nc2nn(-c3ccc(OC)cc3)c3c2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C24H27N3O2/c1-5-16-6-8-17(9-7-16)25-23-22-20(14-24(2,3)15-21(22)28)27(26-23)18-10-12-19(29-4)13-11-18/h6-13H,5,14-15H2,1-4H3,(H,25,26)
InChIKeyWQOGXLBDMHLTPS-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.34
Rot. Bonds5

About 3-(4-ethylanilino)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one

3-(4-ethylanilino)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one (PubChem CID 17035520) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 3-(4-ethylanilino)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name3-(4-ethylanilino)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
PubChem CID17035520
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name3-(4-ethylanilino)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCCc1ccc(Nc2nn(-c3ccc(OC)cc3)c3c2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C24H27N3O2/c1-5-16-6-8-17(9-7-16)25-23-22-20(14-24(2,3)15-21(22)28)27(26-23)18-10-12-19(29-4)13-11-18/h6-13H,5,14-15H2,1-4H3,(H,25,26)
InChIKeyWQOGXLBDMHLTPS-UHFFFAOYSA-N
XLogP5.34
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylanilino)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 3-(4-ethylanilino)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one (CID 17035520) is 3-(4-ethylanilino)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 3-(4-ethylanilino)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 3-(4-ethylanilino)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one is CCc1ccc(Nc2nn(-c3ccc(OC)cc3)c3c2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 3-(4-ethylanilino)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The InChIKey is WQOGXLBDMHLTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-5-16-6-8-17(9-7-16)25-23-22-20(14-24(2,3)15-21(22)28)27(26-23)18-10-12-19(29-4)13-11-18/h6-13H,5,14-15H2,1-4H3,(H,25,26).
What are the key properties of 3-(4-ethylanilino)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
3-(4-ethylanilino)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one has a molecular weight of 389.50 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylanilino)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 17035520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).