7-Bromo-3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydroindazol-4-one

HCID 4073986

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1nn(-c2ccccn2)c2c1C(=O)CC(C)(C)C2Br
InChIKey: NSKDXALGDBAGSA-UHFFFAOYSA-N
Molecular formula: C15H16BrN3O
Average molar mass: 334.21 g/mol

Names & identifiers

Preferred name: 7-Bromo-3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydroindazol-4-one
IUPAC: 7-bromo-3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydroindazol-4-one

Names & synonyms

CHEMBL19064487-Bromo-1-(2-pyridyl)-3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydroindazole7-bromo-3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydroindazol-4-oneMLS000724197SCHEMBL6164565NSKDXALGDBAGSA-UHFFFAOYSA-NHMS2750M13BDBM50563140CCG-20570AKOS024288577SMR000305791ST104644

Show more names

EU-0011975ST50975008SR-01000082556SR-01000082556-1BRD-A19986086-001-06-07-bromo-1-(2-pyridyl)-3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-indazole7-bromo-3,6,6-trimethyl-1-(2-pyridyl)-1H-5,6,7-trihydroindazol-4-one7-BROMO-3,6,6-TRIMETHYL-1-(PYRIDIN-2-YL)-5,7-DIHYDROINDAZOL-4-ONE

Database identifiers

PubChem CID: 4073986
ChEMBL: CHEMBL1906448

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 47.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 20
Formal charge: 0
Complexity: 401

Experimental & physicochemical properties

Solubility5.9 [ug/mL] (The mean of the results at pH 7.4)

Related reactions

7 records

New reaction record

HRID 213270As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 214598As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 1126739As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 2084282As productuspto-grants-2004_04

HRID 2084283As reactantuspto-grants-2004_04

HRID 2084284As reactantuspto-grants-2004_04

HRID 2084286As reactantuspto-grants-2004_04

Compound notes

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