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

C16H17BrN2O — CID 2913055

IUPAC1-(4-bromophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
SMILESCc1nn(-c2ccc(Br)cc2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C16H17BrN2O/c1-10-15-13(8-16(2,3)9-14(15)20)19(18-10)12-6-4-11(17)5-7-12/h4-7H,8-9H2,1-3H3
InChIKeyPIXUIACSVOPXCM-UHFFFAOYSA-N
MW333.23 g/mol
LogP4.10
Rot. Bonds1

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

1-(4-bromophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one (PubChem CID 2913055) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
PubChem CID2913055
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC Name1-(4-bromophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
SMILESCc1nn(-c2ccc(Br)cc2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C16H17BrN2O/c1-10-15-13(8-16(2,3)9-14(15)20)19(18-10)12-6-4-11(17)5-7-12/h4-7H,8-9H2,1-3H3
InChIKeyPIXUIACSVOPXCM-UHFFFAOYSA-N
XLogP4.10
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 ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-bromophenyl)-3,6,6-trimethyl-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 1-(4-bromophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 1-(4-bromophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one (CID 2913055) is 1-(4-bromophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 1-(4-bromophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 1-(4-bromophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one is Cc1nn(-c2ccc(Br)cc2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 1-(4-bromophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The InChIKey is PIXUIACSVOPXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O/c1-10-15-13(8-16(2,3)9-14(15)20)19(18-10)12-6-4-11(17)5-7-12/h4-7H,8-9H2,1-3H3.
What are the key properties of 1-(4-bromophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
1-(4-bromophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one has a molecular weight of 333.23 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 2913055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).