7-bromo-3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one

C16H17BrN2O — CID 5121882

IUPAC7-bromo-3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one
SMILESCc1nn(-c2ccccc2)c2c1C(=O)CC(C)(C)C2Br
InChIInChI=1S/C16H17BrN2O/c1-10-13-12(20)9-16(2,3)15(17)14(13)19(18-10)11-7-5-4-6-8-11/h4-8,15H,9H2,1-3H3
InChIKeyDRDVMPWQNIATID-UHFFFAOYSA-N
MW333.23 g/mol
LogP4.23
Rot. Bonds1

About 7-bromo-3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one

7-bromo-3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one (PubChem CID 5121882) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is 7-bromo-3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name7-bromo-3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one
PubChem CID5121882
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC Name7-bromo-3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one
SMILESCc1nn(-c2ccccc2)c2c1C(=O)CC(C)(C)C2Br
InChIInChI=1S/C16H17BrN2O/c1-10-13-12(20)9-16(2,3)15(17)14(13)19(18-10)11-7-5-4-6-8-11/h4-8,15H,9H2,1-3H3
InChIKeyDRDVMPWQNIATID-UHFFFAOYSA-N
XLogP4.23
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 7-bromo-3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one?
The IUPAC name of 7-bromo-3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one (CID 5121882) is 7-bromo-3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 7-bromo-3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 7-bromo-3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one is Cc1nn(-c2ccccc2)c2c1C(=O)CC(C)(C)C2Br.
What is the InChIKey of 7-bromo-3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one?
The InChIKey is DRDVMPWQNIATID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O/c1-10-13-12(20)9-16(2,3)15(17)14(13)19(18-10)11-7-5-4-6-8-11/h4-8,15H,9H2,1-3H3.
What are the key properties of 7-bromo-3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one?
7-bromo-3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one has a molecular weight of 333.23 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 5121882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).