7-bromo-2-pyridin-2-yl-4,5-dihydro-3H-benzo[e]indazol-1-one

C16H12BrN3O — CID 24938152

IUPAC7-bromo-2-pyridin-2-yl-4,5-dihydro-3H-benzo[e]indazol-1-one
SMILESO=c1c2c([nH]n1-c1ccccn1)CCc1cc(Br)ccc1-2
InChIInChI=1S/C16H12BrN3O/c17-11-5-6-12-10(9-11)4-7-13-15(12)16(21)20(19-13)14-3-1-2-8-18-14/h1-3,5-6,8-9,19H,4,7H2
InChIKeyQUXUMXQNYGTVFY-UHFFFAOYSA-N
MW342.20 g/mol
LogP3.09
Rot. Bonds1

About 7-bromo-2-pyridin-2-yl-4,5-dihydro-3H-benzo[e]indazol-1-one

7-bromo-2-pyridin-2-yl-4,5-dihydro-3H-benzo[e]indazol-1-one (PubChem CID 24938152) has the molecular formula C16H12BrN3O and a molecular weight of 342.20 g/mol. Its IUPAC name is 7-bromo-2-pyridin-2-yl-4,5-dihydro-3H-benzo[e]indazol-1-one.

Molecular Properties

Compound Name7-bromo-2-pyridin-2-yl-4,5-dihydro-3H-benzo[e]indazol-1-one
PubChem CID24938152
Molecular FormulaC16H12BrN3O
Molecular Weight342.20 g/mol
Exact Mass341.02
IUPAC Name7-bromo-2-pyridin-2-yl-4,5-dihydro-3H-benzo[e]indazol-1-one
SMILESO=c1c2c([nH]n1-c1ccccn1)CCc1cc(Br)ccc1-2
InChIInChI=1S/C16H12BrN3O/c17-11-5-6-12-10(9-11)4-7-13-15(12)16(21)20(19-13)14-3-1-2-8-18-14/h1-3,5-6,8-9,19H,4,7H2
InChIKeyQUXUMXQNYGTVFY-UHFFFAOYSA-N
XLogP3.09
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-pyridin-2-yl-4,5-dihydro-3H-benzo[e]indazol-1-one?
The IUPAC name of 7-bromo-2-pyridin-2-yl-4,5-dihydro-3H-benzo[e]indazol-1-one (CID 24938152) is 7-bromo-2-pyridin-2-yl-4,5-dihydro-3H-benzo[e]indazol-1-one.
What is the SMILES notation for 7-bromo-2-pyridin-2-yl-4,5-dihydro-3H-benzo[e]indazol-1-one?
The canonical SMILES for 7-bromo-2-pyridin-2-yl-4,5-dihydro-3H-benzo[e]indazol-1-one is O=c1c2c([nH]n1-c1ccccn1)CCc1cc(Br)ccc1-2.
What is the InChIKey of 7-bromo-2-pyridin-2-yl-4,5-dihydro-3H-benzo[e]indazol-1-one?
The InChIKey is QUXUMXQNYGTVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O/c17-11-5-6-12-10(9-11)4-7-13-15(12)16(21)20(19-13)14-3-1-2-8-18-14/h1-3,5-6,8-9,19H,4,7H2.
What are the key properties of 7-bromo-2-pyridin-2-yl-4,5-dihydro-3H-benzo[e]indazol-1-one?
7-bromo-2-pyridin-2-yl-4,5-dihydro-3H-benzo[e]indazol-1-one has a molecular weight of 342.20 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-pyridin-2-yl-4,5-dihydro-3H-benzo[e]indazol-1-one is sourced from PubChem (CID 24938152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).