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

C18H22N2O2 — CID 53015039

IUPAC1-(4-ethoxyphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
SMILESCCOc1ccc(-n2nc(C)c3c2CC(C)(C)CC3=O)cc1
InChIInChI=1S/C18H22N2O2/c1-5-22-14-8-6-13(7-9-14)20-15-10-18(3,4)11-16(21)17(15)12(2)19-20/h6-9H,5,10-11H2,1-4H3
InChIKeyBTRXLMNTVCHIPW-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.73
Rot. Bonds3

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

1-(4-ethoxyphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one (PubChem CID 53015039) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
PubChem CID53015039
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name1-(4-ethoxyphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
SMILESCCOc1ccc(-n2nc(C)c3c2CC(C)(C)CC3=O)cc1
InChIInChI=1S/C18H22N2O2/c1-5-22-14-8-6-13(7-9-14)20-15-10-18(3,4)11-16(21)17(15)12(2)19-20/h6-9H,5,10-11H2,1-4H3
InChIKeyBTRXLMNTVCHIPW-UHFFFAOYSA-N
XLogP3.73
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 1-(4-ethoxyphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one (CID 53015039) is 1-(4-ethoxyphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 1-(4-ethoxyphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one is CCOc1ccc(-n2nc(C)c3c2CC(C)(C)CC3=O)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The InChIKey is BTRXLMNTVCHIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-5-22-14-8-6-13(7-9-14)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-(4-ethoxyphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
1-(4-ethoxyphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one has a molecular weight of 298.39 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 53015039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).