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

C17H19BrN2O — CID 118711135

IUPAC1-(2-bromo-4-methylphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
SMILESCc1ccc(-n2nc(C)c3c2CC(C)(C)CC3=O)c(Br)c1
InChIInChI=1S/C17H19BrN2O/c1-10-5-6-13(12(18)7-10)20-14-8-17(3,4)9-15(21)16(14)11(2)19-20/h5-7H,8-9H2,1-4H3
InChIKeyNQJOKWLIXAPJRW-UHFFFAOYSA-N
MW347.26 g/mol
LogP4.41
Rot. Bonds1

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

1-(2-bromo-4-methylphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one (PubChem CID 118711135) has the molecular formula C17H19BrN2O and a molecular weight of 347.26 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
PubChem CID118711135
Molecular FormulaC17H19BrN2O
Molecular Weight347.26 g/mol
Exact Mass346.07
IUPAC Name1-(2-bromo-4-methylphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
SMILESCc1ccc(-n2nc(C)c3c2CC(C)(C)CC3=O)c(Br)c1
InChIInChI=1S/C17H19BrN2O/c1-10-5-6-13(12(18)7-10)20-14-8-17(3,4)9-15(21)16(14)11(2)19-20/h5-7H,8-9H2,1-4H3
InChIKeyNQJOKWLIXAPJRW-UHFFFAOYSA-N
XLogP4.41
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 1-(2-bromo-4-methylphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one (CID 118711135) is 1-(2-bromo-4-methylphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one is Cc1ccc(-n2nc(C)c3c2CC(C)(C)CC3=O)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The InChIKey is NQJOKWLIXAPJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O/c1-10-5-6-13(12(18)7-10)20-14-8-17(3,4)9-15(21)16(14)11(2)19-20/h5-7H,8-9H2,1-4H3.
What are the key properties of 1-(2-bromo-4-methylphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
1-(2-bromo-4-methylphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one has a molecular weight of 347.26 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 118711135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).