1-(2-ethylphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one

C18H22N2O — CID 118711127

IUPAC1-(2-ethylphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
SMILESCCc1ccccc1-n1nc(C)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C18H22N2O/c1-5-13-8-6-7-9-14(13)20-15-10-18(3,4)11-16(21)17(15)12(2)19-20/h6-9H,5,10-11H2,1-4H3
InChIKeyJIAJBINLEDNMJU-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.90
Rot. Bonds2

About 1-(2-ethylphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one

1-(2-ethylphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one (PubChem CID 118711127) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name1-(2-ethylphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
PubChem CID118711127
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name1-(2-ethylphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
SMILESCCc1ccccc1-n1nc(C)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C18H22N2O/c1-5-13-8-6-7-9-14(13)20-15-10-18(3,4)11-16(21)17(15)12(2)19-20/h6-9H,5,10-11H2,1-4H3
InChIKeyJIAJBINLEDNMJU-UHFFFAOYSA-N
XLogP3.90
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 1-(2-ethylphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one (CID 118711127) is 1-(2-ethylphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 1-(2-ethylphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 1-(2-ethylphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one is CCc1ccccc1-n1nc(C)c2c1CC(C)(C)CC2=O.
What is the InChIKey of 1-(2-ethylphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The InChIKey is JIAJBINLEDNMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-5-13-8-6-7-9-14(13)20-15-10-18(3,4)11-16(21)17(15)12(2)19-20/h6-9H,5,10-11H2,1-4H3.
What are the key properties of 1-(2-ethylphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
1-(2-ethylphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one has a molecular weight of 282.39 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 118711127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).