5-bromo-3-methyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one

C13H12BrN3O — CID 4917903

IUPAC5-bromo-3-methyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one
SMILESCc1nn(-c2ccccn2)c2c1C(=O)C(Br)CC2
InChIInChI=1S/C13H12BrN3O/c1-8-12-10(6-5-9(14)13(12)18)17(16-8)11-4-2-3-7-15-11/h2-4,7,9H,5-6H2,1H3
InChIKeyZMLQJFAUSITVCF-UHFFFAOYSA-N
MW306.16 g/mol
LogP2.47
Rot. Bonds1

About 5-bromo-3-methyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one

5-bromo-3-methyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one (PubChem CID 4917903) has the molecular formula C13H12BrN3O and a molecular weight of 306.16 g/mol. Its IUPAC name is 5-bromo-3-methyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name5-bromo-3-methyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one
PubChem CID4917903
Molecular FormulaC13H12BrN3O
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC Name5-bromo-3-methyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one
SMILESCc1nn(-c2ccccn2)c2c1C(=O)C(Br)CC2
InChIInChI=1S/C13H12BrN3O/c1-8-12-10(6-5-9(14)13(12)18)17(16-8)11-4-2-3-7-15-11/h2-4,7,9H,5-6H2,1H3
InChIKeyZMLQJFAUSITVCF-UHFFFAOYSA-N
XLogP2.47
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-3-methyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-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 5-bromo-3-methyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 5-bromo-3-methyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one (CID 4917903) is 5-bromo-3-methyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 5-bromo-3-methyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 5-bromo-3-methyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one is Cc1nn(-c2ccccn2)c2c1C(=O)C(Br)CC2.
What is the InChIKey of 5-bromo-3-methyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is ZMLQJFAUSITVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O/c1-8-12-10(6-5-9(14)13(12)18)17(16-8)11-4-2-3-7-15-11/h2-4,7,9H,5-6H2,1H3.
What are the key properties of 5-bromo-3-methyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one?
5-bromo-3-methyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 306.16 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 4917903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).