1-(6-bromo-2-pyridinyl)-6-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole

C12H12BrN3 — CID 178080322

IUPAC1-(6-bromo-2-pyridinyl)-6-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole
SMILESCC1CCc2cnn(-c3cccc(Br)n3)c21
InChIInChI=1S/C12H12BrN3/c1-8-5-6-9-7-14-16(12(8)9)11-4-2-3-10(13)15-11/h2-4,7-8H,5-6H2,1H3
InChIKeySIACVFDWRLISIN-UHFFFAOYSA-N
MW278.15 g/mol
LogP3.08
Rot. Bonds1

About 1-(6-bromo-2-pyridinyl)-6-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole

1-(6-bromo-2-pyridinyl)-6-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole (PubChem CID 178080322) has the molecular formula C12H12BrN3 and a molecular weight of 278.15 g/mol. Its IUPAC name is 1-(6-bromo-2-pyridinyl)-6-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole.

Molecular Properties

Compound Name1-(6-bromo-2-pyridinyl)-6-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole
PubChem CID178080322
Molecular FormulaC12H12BrN3
Molecular Weight278.15 g/mol
Exact Mass277.02
IUPAC Name1-(6-bromo-2-pyridinyl)-6-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole
SMILESCC1CCc2cnn(-c3cccc(Br)n3)c21
InChIInChI=1S/C12H12BrN3/c1-8-5-6-9-7-14-16(12(8)9)11-4-2-3-10(13)15-11/h2-4,7-8H,5-6H2,1H3
InChIKeySIACVFDWRLISIN-UHFFFAOYSA-N
XLogP3.08
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-pyridinyl)-6-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole?
The IUPAC name of 1-(6-bromo-2-pyridinyl)-6-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole (CID 178080322) is 1-(6-bromo-2-pyridinyl)-6-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole.
What is the SMILES notation for 1-(6-bromo-2-pyridinyl)-6-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole?
The canonical SMILES for 1-(6-bromo-2-pyridinyl)-6-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole is CC1CCc2cnn(-c3cccc(Br)n3)c21.
What is the InChIKey of 1-(6-bromo-2-pyridinyl)-6-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole?
The InChIKey is SIACVFDWRLISIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3/c1-8-5-6-9-7-14-16(12(8)9)11-4-2-3-10(13)15-11/h2-4,7-8H,5-6H2,1H3.
What are the key properties of 1-(6-bromo-2-pyridinyl)-6-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole?
1-(6-bromo-2-pyridinyl)-6-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole has a molecular weight of 278.15 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2-pyridinyl)-6-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole is sourced from PubChem (CID 178080322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).