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

C17H20N2O — CID 620160

IUPAC3,6,6-trimethyl-1-(2-methylphenyl)-5,7-dihydroindazol-4-one
SMILESCc1ccccc1-n1nc(C)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C17H20N2O/c1-11-7-5-6-8-13(11)19-14-9-17(3,4)10-15(20)16(14)12(2)18-19/h5-8H,9-10H2,1-4H3
InChIKeyCEQHOPZYRCRTMN-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.64
Rot. Bonds1

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

3,6,6-trimethyl-1-(2-methylphenyl)-5,7-dihydroindazol-4-one (PubChem CID 620160) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 3,6,6-trimethyl-1-(2-methylphenyl)-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name3,6,6-trimethyl-1-(2-methylphenyl)-5,7-dihydroindazol-4-one
PubChem CID620160
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name3,6,6-trimethyl-1-(2-methylphenyl)-5,7-dihydroindazol-4-one
SMILESCc1ccccc1-n1nc(C)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C17H20N2O/c1-11-7-5-6-8-13(11)19-14-9-17(3,4)10-15(20)16(14)12(2)18-19/h5-8H,9-10H2,1-4H3
InChIKeyCEQHOPZYRCRTMN-UHFFFAOYSA-N
XLogP3.64
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-1-(2-methylphenyl)-5,7-dihydroindazol-4-one?
The IUPAC name of 3,6,6-trimethyl-1-(2-methylphenyl)-5,7-dihydroindazol-4-one (CID 620160) is 3,6,6-trimethyl-1-(2-methylphenyl)-5,7-dihydroindazol-4-one.
What is the SMILES notation for 3,6,6-trimethyl-1-(2-methylphenyl)-5,7-dihydroindazol-4-one?
The canonical SMILES for 3,6,6-trimethyl-1-(2-methylphenyl)-5,7-dihydroindazol-4-one is Cc1ccccc1-n1nc(C)c2c1CC(C)(C)CC2=O.
What is the InChIKey of 3,6,6-trimethyl-1-(2-methylphenyl)-5,7-dihydroindazol-4-one?
The InChIKey is CEQHOPZYRCRTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c1-11-7-5-6-8-13(11)19-14-9-17(3,4)10-15(20)16(14)12(2)18-19/h5-8H,9-10H2,1-4H3.
What are the key properties of 3,6,6-trimethyl-1-(2-methylphenyl)-5,7-dihydroindazol-4-one?
3,6,6-trimethyl-1-(2-methylphenyl)-5,7-dihydroindazol-4-one has a molecular weight of 268.36 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-1-(2-methylphenyl)-5,7-dihydroindazol-4-one is sourced from PubChem (CID 620160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).