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

C14H14BrN3O — CID 162642967

IUPAC7-bromo-3,6-dimethyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one
SMILESCc1nn(-c2ccccn2)c2c1C(=O)CC(C)C2Br
InChIInChI=1S/C14H14BrN3O/c1-8-7-10(19)12-9(2)17-18(14(12)13(8)15)11-5-3-4-6-16-11/h3-6,8,13H,7H2,1-2H3
InChIKeyNNSABVCGYBNBQX-UHFFFAOYSA-N
MW320.19 g/mol
LogP3.23
Rot. Bonds1

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

7-bromo-3,6-dimethyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one (PubChem CID 162642967) has the molecular formula C14H14BrN3O and a molecular weight of 320.19 g/mol. Its IUPAC name is 7-bromo-3,6-dimethyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name7-bromo-3,6-dimethyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one
PubChem CID162642967
Molecular FormulaC14H14BrN3O
Molecular Weight320.19 g/mol
Exact Mass319.03
IUPAC Name7-bromo-3,6-dimethyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one
SMILESCc1nn(-c2ccccn2)c2c1C(=O)CC(C)C2Br
InChIInChI=1S/C14H14BrN3O/c1-8-7-10(19)12-9(2)17-18(14(12)13(8)15)11-5-3-4-6-16-11/h3-6,8,13H,7H2,1-2H3
InChIKeyNNSABVCGYBNBQX-UHFFFAOYSA-N
XLogP3.23
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3,6-dimethyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 7-bromo-3,6-dimethyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one (CID 162642967) is 7-bromo-3,6-dimethyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 7-bromo-3,6-dimethyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 7-bromo-3,6-dimethyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one is Cc1nn(-c2ccccn2)c2c1C(=O)CC(C)C2Br.
What is the InChIKey of 7-bromo-3,6-dimethyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is NNSABVCGYBNBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O/c1-8-7-10(19)12-9(2)17-18(14(12)13(8)15)11-5-3-4-6-16-11/h3-6,8,13H,7H2,1-2H3.
What are the key properties of 7-bromo-3,6-dimethyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one?
7-bromo-3,6-dimethyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 320.19 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3,6-dimethyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 162642967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).