4-(4-fluorophenoxy)-1-pyrazol-1-ylbutan-1-one

C13H13FN2O2 — CID 110464768

IUPAC4-(4-fluorophenoxy)-1-pyrazol-1-ylbutan-1-one
SMILESO=C(CCCOc1ccc(F)cc1)n1cccn1
InChIInChI=1S/C13H13FN2O2/c14-11-4-6-12(7-5-11)18-10-1-3-13(17)16-9-2-8-15-16/h2,4-9H,1,3,10H2
InChIKeyAVZNKCQOQABPRQ-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.52
Rot. Bonds5

About 4-(4-fluorophenoxy)-1-pyrazol-1-ylbutan-1-one

4-(4-fluorophenoxy)-1-pyrazol-1-ylbutan-1-one (PubChem CID 110464768) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 4-(4-fluorophenoxy)-1-pyrazol-1-ylbutan-1-one.

Molecular Properties

Compound Name4-(4-fluorophenoxy)-1-pyrazol-1-ylbutan-1-one
PubChem CID110464768
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name4-(4-fluorophenoxy)-1-pyrazol-1-ylbutan-1-one
SMILESO=C(CCCOc1ccc(F)cc1)n1cccn1
InChIInChI=1S/C13H13FN2O2/c14-11-4-6-12(7-5-11)18-10-1-3-13(17)16-9-2-8-15-16/h2,4-9H,1,3,10H2
InChIKeyAVZNKCQOQABPRQ-UHFFFAOYSA-N
XLogP2.52
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluorophenoxy)butanamide
CID 43244704
2-phenoxy-1-pyrazol-1-ylethanone
CID 3347292
4-(4-fluorophenoxy)-1-[(3S)-3-hydroxypyrrolidin-1-yl]butan-1-one
CID 79031097
5-(4-fluorophenoxy)-2-oxopentanoic acid
CID 57302572
6-(4-fluorophenoxy)hexan-2-one
CID 43793627
5-(4-fluorophenoxy)-2-phenyl-1-(2-pyrazol-1-ylphenyl)pentan-1-one
CID 70322245
4-(4-fluorophenoxy)-N-pyridin-4-ylbutanamide
CID 39953910
9-(4-fluorophenoxy)nonanoic acid
CID 66875133
4-(4-fluorophenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 66261072
2-(4-fluorophenoxy)-1-imidazol-1-ylethanone
CID 82114299
N-(2-amino-2-oxoethyl)-4-(4-fluorophenoxy)butanamide
CID 60724760
4-(4-fluorophenoxy)-N-phenylbutanamide
CID 60723715

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenoxy)-1-pyrazol-1-ylbutan-1-one?
The IUPAC name of 4-(4-fluorophenoxy)-1-pyrazol-1-ylbutan-1-one (CID 110464768) is 4-(4-fluorophenoxy)-1-pyrazol-1-ylbutan-1-one.
What is the SMILES notation for 4-(4-fluorophenoxy)-1-pyrazol-1-ylbutan-1-one?
The canonical SMILES for 4-(4-fluorophenoxy)-1-pyrazol-1-ylbutan-1-one is O=C(CCCOc1ccc(F)cc1)n1cccn1.
What is the InChIKey of 4-(4-fluorophenoxy)-1-pyrazol-1-ylbutan-1-one?
The InChIKey is AVZNKCQOQABPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c14-11-4-6-12(7-5-11)18-10-1-3-13(17)16-9-2-8-15-16/h2,4-9H,1,3,10H2.
What are the key properties of 4-(4-fluorophenoxy)-1-pyrazol-1-ylbutan-1-one?
4-(4-fluorophenoxy)-1-pyrazol-1-ylbutan-1-one has a molecular weight of 248.26 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenoxy)-1-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 110464768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).