1-(1,3-dimethylpyrazol-4-yl)-2,6,6-trimethyl-5,7-dihydroindol-4-one

C16H21N3O — CID 102807165

IUPAC1-(1,3-dimethylpyrazol-4-yl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
SMILESCc1nn(C)cc1-n1c(C)cc2c1CC(C)(C)CC2=O
InChIInChI=1S/C16H21N3O/c1-10-6-12-13(7-16(3,4)8-15(12)20)19(10)14-9-18(5)17-11(14)2/h6,9H,7-8H2,1-5H3
InChIKeyLEIBEQUSXLLSGF-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.98
Rot. Bonds1

About 1-(1,3-dimethylpyrazol-4-yl)-2,6,6-trimethyl-5,7-dihydroindol-4-one

1-(1,3-dimethylpyrazol-4-yl)-2,6,6-trimethyl-5,7-dihydroindol-4-one (PubChem CID 102807165) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-(1,3-dimethylpyrazol-4-yl)-2,6,6-trimethyl-5,7-dihydroindol-4-one.

Molecular Properties

Compound Name1-(1,3-dimethylpyrazol-4-yl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
PubChem CID102807165
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name1-(1,3-dimethylpyrazol-4-yl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
SMILESCc1nn(C)cc1-n1c(C)cc2c1CC(C)(C)CC2=O
InChIInChI=1S/C16H21N3O/c1-10-6-12-13(7-16(3,4)8-15(12)20)19(10)14-9-18(5)17-11(14)2/h6,9H,7-8H2,1-5H3
InChIKeyLEIBEQUSXLLSGF-UHFFFAOYSA-N
XLogP2.98
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
CID 5267556
1-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
CID 114389225
1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
CID 5267549
1-(3-fluoro-2-methylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
CID 63466771
1-(2-chloro-4-iodophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
CID 107605981
1-(3,4-dichlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
CID 3247774
2,6,6-trimethyl-1-(thiadiazol-5-yl)-5,7-dihydroindol-4-one
CID 107649034
2,3-difluoro-N'-hydroxy-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzenecarboximidamide
CID 90921341
1-(3-bromo-5-methylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
CID 107577908
N'-hydroxy-3-methyl-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzenecarboximidamide
CID 90790143
1-(4-fluoro-3-methylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
CID 63467131
1-(4-ethoxyphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
CID 5267575

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-2,6,6-trimethyl-5,7-dihydroindol-4-one?
The IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-2,6,6-trimethyl-5,7-dihydroindol-4-one (CID 102807165) is 1-(1,3-dimethylpyrazol-4-yl)-2,6,6-trimethyl-5,7-dihydroindol-4-one.
What is the SMILES notation for 1-(1,3-dimethylpyrazol-4-yl)-2,6,6-trimethyl-5,7-dihydroindol-4-one?
The canonical SMILES for 1-(1,3-dimethylpyrazol-4-yl)-2,6,6-trimethyl-5,7-dihydroindol-4-one is Cc1nn(C)cc1-n1c(C)cc2c1CC(C)(C)CC2=O.
What is the InChIKey of 1-(1,3-dimethylpyrazol-4-yl)-2,6,6-trimethyl-5,7-dihydroindol-4-one?
The InChIKey is LEIBEQUSXLLSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-10-6-12-13(7-16(3,4)8-15(12)20)19(10)14-9-18(5)17-11(14)2/h6,9H,7-8H2,1-5H3.
What are the key properties of 1-(1,3-dimethylpyrazol-4-yl)-2,6,6-trimethyl-5,7-dihydroindol-4-one?
1-(1,3-dimethylpyrazol-4-yl)-2,6,6-trimethyl-5,7-dihydroindol-4-one has a molecular weight of 271.36 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylpyrazol-4-yl)-2,6,6-trimethyl-5,7-dihydroindol-4-one is sourced from PubChem (CID 102807165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).