1-(5-ethynyl-1,2-oxazol-3-yl)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]ethanone

C17H12FN3O2 — CID 157300827

IUPAC1-(5-ethynyl-1,2-oxazol-3-yl)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]ethanone
SMILESC#Cc1cc(C(=O)Cc2cnn(Cc3cccc(F)c3)c2)no1
InChIInChI=1S/C17H12FN3O2/c1-2-15-8-16(20-23-15)17(22)7-13-9-19-21(11-13)10-12-4-3-5-14(18)6-12/h1,3-6,8-9,11H,7,10H2
InChIKeyBBWMTVKMXOIXOI-UHFFFAOYSA-N
MW309.30 g/mol
LogP2.47
Rot. Bonds5

About 1-(5-ethynyl-1,2-oxazol-3-yl)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]ethanone

1-(5-ethynyl-1,2-oxazol-3-yl)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]ethanone (PubChem CID 157300827) has the molecular formula C17H12FN3O2 and a molecular weight of 309.30 g/mol. Its IUPAC name is 1-(5-ethynyl-1,2-oxazol-3-yl)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-(5-ethynyl-1,2-oxazol-3-yl)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]ethanone
PubChem CID157300827
Molecular FormulaC17H12FN3O2
Molecular Weight309.30 g/mol
Exact Mass309.09
IUPAC Name1-(5-ethynyl-1,2-oxazol-3-yl)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]ethanone
SMILESC#Cc1cc(C(=O)Cc2cnn(Cc3cccc(F)c3)c2)no1
InChIInChI=1S/C17H12FN3O2/c1-2-15-8-16(20-23-15)17(22)7-13-9-19-21(11-13)10-12-4-3-5-14(18)6-12/h1,3-6,8-9,11H,7,10H2
InChIKeyBBWMTVKMXOIXOI-UHFFFAOYSA-N
XLogP2.47
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethynyl-1,2-oxazol-3-yl)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]ethanone?
The IUPAC name of 1-(5-ethynyl-1,2-oxazol-3-yl)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]ethanone (CID 157300827) is 1-(5-ethynyl-1,2-oxazol-3-yl)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-(5-ethynyl-1,2-oxazol-3-yl)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]ethanone?
The canonical SMILES for 1-(5-ethynyl-1,2-oxazol-3-yl)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]ethanone is C#Cc1cc(C(=O)Cc2cnn(Cc3cccc(F)c3)c2)no1.
What is the InChIKey of 1-(5-ethynyl-1,2-oxazol-3-yl)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]ethanone?
The InChIKey is BBWMTVKMXOIXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O2/c1-2-15-8-16(20-23-15)17(22)7-13-9-19-21(11-13)10-12-4-3-5-14(18)6-12/h1,3-6,8-9,11H,7,10H2.
What are the key properties of 1-(5-ethynyl-1,2-oxazol-3-yl)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]ethanone?
1-(5-ethynyl-1,2-oxazol-3-yl)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]ethanone has a molecular weight of 309.30 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethynyl-1,2-oxazol-3-yl)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]ethanone is sourced from PubChem (CID 157300827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).