4-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one

C24H30N4O2 — CID 91431191

IUPAC4-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one
SMILESCC(=O)CCc1c(C)cc(-c2noc(-c3nn(C)c4c3CCC(C)(C)C4)n2)cc1C
InChIInChI=1S/C24H30N4O2/c1-14-11-17(12-15(2)18(14)8-7-16(3)29)22-25-23(30-27-22)21-19-9-10-24(4,5)13-20(19)28(6)26-21/h11-12H,7-10,13H2,1-6H3
InChIKeyLIGKNJCISHVTBY-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.79
Rot. Bonds5

About 4-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one

4-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one (PubChem CID 91431191) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one.

Molecular Properties

Compound Name4-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one
PubChem CID91431191
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name4-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one
SMILESCC(=O)CCc1c(C)cc(-c2noc(-c3nn(C)c4c3CCC(C)(C)C4)n2)cc1C
InChIInChI=1S/C24H30N4O2/c1-14-11-17(12-15(2)18(14)8-7-16(3)29)22-25-23(30-27-22)21-19-9-10-24(4,5)13-20(19)28(6)26-21/h11-12H,7-10,13H2,1-6H3
InChIKeyLIGKNJCISHVTBY-UHFFFAOYSA-N
XLogP4.79
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[4-(2-iodoethyl)-3,5-dimethylphenyl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazole
CID 67416932
N-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]-2-hydroxyacetamide
CID 67415572
2-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]-2-methylpropanoic acid
CID 67415102
1-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrazole-4-carboxylic acid
CID 53386359
tert-butyl N-[2-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]-2-oxoethyl]carbamate
CID 123388286
methyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]propanoate
CID 58559100
2-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde
CID 58559068
3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]propane-1,2-diol
CID 58559290
3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]propanoic acid
CID 58559218
ethyl 5-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]pentanoate
CID 58559208
2-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]acetaldehyde
CID 58559274
ethyl 3-[2-[4-[5-(6,6-dimethyl-5,7-dihydro-4H-1,2-benzoxazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethylamino]propanoate
CID 67419317

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one?
The IUPAC name of 4-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one (CID 91431191) is 4-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one.
What is the SMILES notation for 4-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one?
The canonical SMILES for 4-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one is CC(=O)CCc1c(C)cc(-c2noc(-c3nn(C)c4c3CCC(C)(C)C4)n2)cc1C.
What is the InChIKey of 4-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one?
The InChIKey is LIGKNJCISHVTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-14-11-17(12-15(2)18(14)8-7-16(3)29)22-25-23(30-27-22)21-19-9-10-24(4,5)13-20(19)28(6)26-21/h11-12H,7-10,13H2,1-6H3.
What are the key properties of 4-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one?
4-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one has a molecular weight of 406.53 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one is sourced from PubChem (CID 91431191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).