1-benzoyl-3-ethyl-6,6-dimethyl-5,7-dihydroindazol-4-one

C18H20N2O2 — CID 788454

IUPAC1-benzoyl-3-ethyl-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCCc1nn(C(=O)c2ccccc2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C18H20N2O2/c1-4-13-16-14(10-18(2,3)11-15(16)21)20(19-13)17(22)12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3
InChIKeyPCLYOJYJXHULSU-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.29
Rot. Bonds2

About 1-benzoyl-3-ethyl-6,6-dimethyl-5,7-dihydroindazol-4-one

1-benzoyl-3-ethyl-6,6-dimethyl-5,7-dihydroindazol-4-one (PubChem CID 788454) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-benzoyl-3-ethyl-6,6-dimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name1-benzoyl-3-ethyl-6,6-dimethyl-5,7-dihydroindazol-4-one
PubChem CID788454
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name1-benzoyl-3-ethyl-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCCc1nn(C(=O)c2ccccc2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C18H20N2O2/c1-4-13-16-14(10-18(2,3)11-15(16)21)20(19-13)17(22)12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3
InChIKeyPCLYOJYJXHULSU-UHFFFAOYSA-N
XLogP3.29
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-3-ethyl-6,6-dimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 1-benzoyl-3-ethyl-6,6-dimethyl-5,7-dihydroindazol-4-one (CID 788454) is 1-benzoyl-3-ethyl-6,6-dimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 1-benzoyl-3-ethyl-6,6-dimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 1-benzoyl-3-ethyl-6,6-dimethyl-5,7-dihydroindazol-4-one is CCc1nn(C(=O)c2ccccc2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 1-benzoyl-3-ethyl-6,6-dimethyl-5,7-dihydroindazol-4-one?
The InChIKey is PCLYOJYJXHULSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-4-13-16-14(10-18(2,3)11-15(16)21)20(19-13)17(22)12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3.
What are the key properties of 1-benzoyl-3-ethyl-6,6-dimethyl-5,7-dihydroindazol-4-one?
1-benzoyl-3-ethyl-6,6-dimethyl-5,7-dihydroindazol-4-one has a molecular weight of 296.37 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-3-ethyl-6,6-dimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 788454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).