5-bromo-1-[(2S)-oxan-2-yl]pyrazolo[3,4-c]pyridine

C11H12BrN3O — CID 124518406

IUPAC5-bromo-1-[(2S)-oxan-2-yl]pyrazolo[3,4-c]pyridine
SMILESBrc1cc2cnn([C@@H]3CCCCO3)c2cn1
InChIInChI=1S/C11H12BrN3O/c12-10-5-8-6-14-15(9(8)7-13-10)11-3-1-2-4-16-11/h5-7,11H,1-4H2/t11-/m0/s1
InChIKeyKMGZUXOSYQOTRH-NSHDSACASA-N
MW282.14 g/mol
LogP2.89
Rot. Bonds1

About 5-bromo-1-[(2S)-oxan-2-yl]pyrazolo[3,4-c]pyridine

5-bromo-1-[(2S)-oxan-2-yl]pyrazolo[3,4-c]pyridine (PubChem CID 124518406) has the molecular formula C11H12BrN3O and a molecular weight of 282.14 g/mol. Its IUPAC name is 5-bromo-1-[(2S)-oxan-2-yl]pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name5-bromo-1-[(2S)-oxan-2-yl]pyrazolo[3,4-c]pyridine
PubChem CID124518406
Molecular FormulaC11H12BrN3O
Molecular Weight282.14 g/mol
Exact Mass281.02
IUPAC Name5-bromo-1-[(2S)-oxan-2-yl]pyrazolo[3,4-c]pyridine
SMILESBrc1cc2cnn([C@@H]3CCCCO3)c2cn1
InChIInChI=1S/C11H12BrN3O/c12-10-5-8-6-14-15(9(8)7-13-10)11-3-1-2-4-16-11/h5-7,11H,1-4H2/t11-/m0/s1
InChIKeyKMGZUXOSYQOTRH-NSHDSACASA-N
XLogP2.89
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-bromo-1-[(2S)-oxan-2-yl]pyrazolo[3,4-c]pyridine?
The IUPAC name of 5-bromo-1-[(2S)-oxan-2-yl]pyrazolo[3,4-c]pyridine (CID 124518406) is 5-bromo-1-[(2S)-oxan-2-yl]pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 5-bromo-1-[(2S)-oxan-2-yl]pyrazolo[3,4-c]pyridine?
The canonical SMILES for 5-bromo-1-[(2S)-oxan-2-yl]pyrazolo[3,4-c]pyridine is Brc1cc2cnn([C@@H]3CCCCO3)c2cn1.
What is the InChIKey of 5-bromo-1-[(2S)-oxan-2-yl]pyrazolo[3,4-c]pyridine?
The InChIKey is KMGZUXOSYQOTRH-NSHDSACASA-N. The full InChI is InChI=1S/C11H12BrN3O/c12-10-5-8-6-14-15(9(8)7-13-10)11-3-1-2-4-16-11/h5-7,11H,1-4H2/t11-/m0/s1.
What are the key properties of 5-bromo-1-[(2S)-oxan-2-yl]pyrazolo[3,4-c]pyridine?
5-bromo-1-[(2S)-oxan-2-yl]pyrazolo[3,4-c]pyridine has a molecular weight of 282.14 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(2S)-oxan-2-yl]pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 124518406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).