1-[5-(6-bromo-2-fluoro-3-pyridinyl)-1-(oxan-4-yl)pyrazol-4-yl]ethanone

C15H15BrFN3O2 — CID 167531567

IUPAC1-[5-(6-bromo-2-fluoro-3-pyridinyl)-1-(oxan-4-yl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(C2CCOCC2)c1-c1ccc(Br)nc1F
InChIInChI=1S/C15H15BrFN3O2/c1-9(21)12-8-18-20(10-4-6-22-7-5-10)14(12)11-2-3-13(16)19-15(11)17/h2-3,8,10H,4-7H2,1H3
InChIKeyAASRMJFZCGLOHA-UHFFFAOYSA-N
MW368.21 g/mol
LogP3.40
Rot. Bonds3

About 1-[5-(6-bromo-2-fluoro-3-pyridinyl)-1-(oxan-4-yl)pyrazol-4-yl]ethanone

1-[5-(6-bromo-2-fluoro-3-pyridinyl)-1-(oxan-4-yl)pyrazol-4-yl]ethanone (PubChem CID 167531567) has the molecular formula C15H15BrFN3O2 and a molecular weight of 368.21 g/mol. Its IUPAC name is 1-[5-(6-bromo-2-fluoro-3-pyridinyl)-1-(oxan-4-yl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-(6-bromo-2-fluoro-3-pyridinyl)-1-(oxan-4-yl)pyrazol-4-yl]ethanone
PubChem CID167531567
Molecular FormulaC15H15BrFN3O2
Molecular Weight368.21 g/mol
Exact Mass367.03
IUPAC Name1-[5-(6-bromo-2-fluoro-3-pyridinyl)-1-(oxan-4-yl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(C2CCOCC2)c1-c1ccc(Br)nc1F
InChIInChI=1S/C15H15BrFN3O2/c1-9(21)12-8-18-20(10-4-6-22-7-5-10)14(12)11-2-3-13(16)19-15(11)17/h2-3,8,10H,4-7H2,1H3
InChIKeyAASRMJFZCGLOHA-UHFFFAOYSA-N
XLogP3.40
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.21
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[5-(6-bromo-2-fluoro-3-pyridinyl)-1-(oxan-4-yl)pyrazol-4-yl]ethanone?
The IUPAC name of 1-[5-(6-bromo-2-fluoro-3-pyridinyl)-1-(oxan-4-yl)pyrazol-4-yl]ethanone (CID 167531567) is 1-[5-(6-bromo-2-fluoro-3-pyridinyl)-1-(oxan-4-yl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-(6-bromo-2-fluoro-3-pyridinyl)-1-(oxan-4-yl)pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[5-(6-bromo-2-fluoro-3-pyridinyl)-1-(oxan-4-yl)pyrazol-4-yl]ethanone is CC(=O)c1cnn(C2CCOCC2)c1-c1ccc(Br)nc1F.
What is the InChIKey of 1-[5-(6-bromo-2-fluoro-3-pyridinyl)-1-(oxan-4-yl)pyrazol-4-yl]ethanone?
The InChIKey is AASRMJFZCGLOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFN3O2/c1-9(21)12-8-18-20(10-4-6-22-7-5-10)14(12)11-2-3-13(16)19-15(11)17/h2-3,8,10H,4-7H2,1H3.
What are the key properties of 1-[5-(6-bromo-2-fluoro-3-pyridinyl)-1-(oxan-4-yl)pyrazol-4-yl]ethanone?
1-[5-(6-bromo-2-fluoro-3-pyridinyl)-1-(oxan-4-yl)pyrazol-4-yl]ethanone has a molecular weight of 368.21 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(6-bromo-2-fluoro-3-pyridinyl)-1-(oxan-4-yl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 167531567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).