1-[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]propan-2-one

C12H12FN3O — CID 147327826

IUPAC1-[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]propan-2-one
SMILESCC(=O)Cc1ccn(Cc2cccc(F)n2)n1
InChIInChI=1S/C12H12FN3O/c1-9(17)7-10-5-6-16(15-10)8-11-3-2-4-12(13)14-11/h2-6H,7-8H2,1H3
InChIKeyDBBQGWIOQNZCAJ-UHFFFAOYSA-N
MW233.25 g/mol
LogP1.60
Rot. Bonds4

About 1-[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]propan-2-one

1-[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]propan-2-one (PubChem CID 147327826) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is 1-[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]propan-2-one
PubChem CID147327826
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name1-[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]propan-2-one
SMILESCC(=O)Cc1ccn(Cc2cccc(F)n2)n1
InChIInChI=1S/C12H12FN3O/c1-9(17)7-10-5-6-16(15-10)8-11-3-2-4-12(13)14-11/h2-6H,7-8H2,1H3
InChIKeyDBBQGWIOQNZCAJ-UHFFFAOYSA-N
XLogP1.60
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 51.60
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 1-[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]propan-2-one?
The IUPAC name of 1-[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]propan-2-one (CID 147327826) is 1-[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]propan-2-one.
What is the SMILES notation for 1-[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]propan-2-one?
The canonical SMILES for 1-[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]propan-2-one is CC(=O)Cc1ccn(Cc2cccc(F)n2)n1.
What is the InChIKey of 1-[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]propan-2-one?
The InChIKey is DBBQGWIOQNZCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O/c1-9(17)7-10-5-6-16(15-10)8-11-3-2-4-12(13)14-11/h2-6H,7-8H2,1H3.
What are the key properties of 1-[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]propan-2-one?
1-[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]propan-2-one has a molecular weight of 233.25 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]propan-2-one is sourced from PubChem (CID 147327826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).