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

C13H12BrN3O — CID 162644357

IUPAC7-bromo-3-methyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one
SMILESCc1nn(-c2ccccn2)c2c1C(=O)CCC2Br
InChIInChI=1S/C13H12BrN3O/c1-8-12-10(18)6-5-9(14)13(12)17(16-8)11-4-2-3-7-15-11/h2-4,7,9H,5-6H2,1H3
InChIKeyWMLXFIQCCWACKO-UHFFFAOYSA-N
MW306.16 g/mol
LogP2.99
Rot. Bonds1

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

7-bromo-3-methyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one (PubChem CID 162644357) has the molecular formula C13H12BrN3O and a molecular weight of 306.16 g/mol. Its IUPAC name is 7-bromo-3-methyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name7-bromo-3-methyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one
PubChem CID162644357
Molecular FormulaC13H12BrN3O
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC Name7-bromo-3-methyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one
SMILESCc1nn(-c2ccccn2)c2c1C(=O)CCC2Br
InChIInChI=1S/C13H12BrN3O/c1-8-12-10(18)6-5-9(14)13(12)17(16-8)11-4-2-3-7-15-11/h2-4,7,9H,5-6H2,1H3
InChIKeyWMLXFIQCCWACKO-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-Bromo-3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydroindazol-4-one
CID 4073986
1-(7-Methyl-3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 641891
1-(7-Methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 708078
1-[3-(3-Bromophenyl)-7-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 808368
1-[7-Methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 684290
5-bromo-3-methyl-1-pyridin-2-yl-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 4917903
7-Bromo-1-(5-chloro-2-pyridinyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
CID 44825761
7-Bromo-3,6,6-trimethyl-1-pyrimidin-4-yl-5,7-dihydroindazol-4-one
CID 162660183
2-methyl-3-phenyl-8,9-dihydropyrazolo[1,5-a]quinazolin-6(7H)-one
CID 666709
1-[2-(3-Bromophenyl)-7-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 761949
7-Azido-3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydroindazol-4-one
CID 4460769
(5E)-3-methyl-1-pyridin-2-yl-5-[[3-(trifluoromethyl)anilino]methylidene]-6,7-dihydroindazol-4-one
CID 6538695

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-methyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 7-bromo-3-methyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one (CID 162644357) is 7-bromo-3-methyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 7-bromo-3-methyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 7-bromo-3-methyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one is Cc1nn(-c2ccccn2)c2c1C(=O)CCC2Br.
What is the InChIKey of 7-bromo-3-methyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is WMLXFIQCCWACKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O/c1-8-12-10(18)6-5-9(14)13(12)17(16-8)11-4-2-3-7-15-11/h2-4,7,9H,5-6H2,1H3.
What are the key properties of 7-bromo-3-methyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one?
7-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 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-methyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 162644357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).