1-[2-(4-fluorophenyl)-5-(1H-pyrazol-4-yl)-1-benzofuran-3-yl]propan-1-one

C20H15FN2O2 — CID 58472891

IUPAC1-[2-(4-fluorophenyl)-5-(1H-pyrazol-4-yl)-1-benzofuran-3-yl]propan-1-one
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cn[nH]c3)cc12
InChIInChI=1S/C20H15FN2O2/c1-2-17(24)19-16-9-13(14-10-22-23-11-14)5-8-18(16)25-20(19)12-3-6-15(21)7-4-12/h3-11H,2H2,1H3,(H,22,23)
InChIKeyFQNPMUSKJCTBRH-UHFFFAOYSA-N
MW334.35 g/mol
LogP5.22
Rot. Bonds4

About 1-[2-(4-fluorophenyl)-5-(1H-pyrazol-4-yl)-1-benzofuran-3-yl]propan-1-one

1-[2-(4-fluorophenyl)-5-(1H-pyrazol-4-yl)-1-benzofuran-3-yl]propan-1-one (PubChem CID 58472891) has the molecular formula C20H15FN2O2 and a molecular weight of 334.35 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-5-(1H-pyrazol-4-yl)-1-benzofuran-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-5-(1H-pyrazol-4-yl)-1-benzofuran-3-yl]propan-1-one
PubChem CID58472891
Molecular FormulaC20H15FN2O2
Molecular Weight334.35 g/mol
Exact Mass334.11
IUPAC Name1-[2-(4-fluorophenyl)-5-(1H-pyrazol-4-yl)-1-benzofuran-3-yl]propan-1-one
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cn[nH]c3)cc12
InChIInChI=1S/C20H15FN2O2/c1-2-17(24)19-16-9-13(14-10-22-23-11-14)5-8-18(16)25-20(19)12-3-6-15(21)7-4-12/h3-11H,2H2,1H3,(H,22,23)
InChIKeyFQNPMUSKJCTBRH-UHFFFAOYSA-N
XLogP5.22
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.35
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-5-(1H-pyrazol-4-yl)-1-benzofuran-3-yl]propan-1-one?
The IUPAC name of 1-[2-(4-fluorophenyl)-5-(1H-pyrazol-4-yl)-1-benzofuran-3-yl]propan-1-one (CID 58472891) is 1-[2-(4-fluorophenyl)-5-(1H-pyrazol-4-yl)-1-benzofuran-3-yl]propan-1-one.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-5-(1H-pyrazol-4-yl)-1-benzofuran-3-yl]propan-1-one?
The canonical SMILES for 1-[2-(4-fluorophenyl)-5-(1H-pyrazol-4-yl)-1-benzofuran-3-yl]propan-1-one is CCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cn[nH]c3)cc12.
What is the InChIKey of 1-[2-(4-fluorophenyl)-5-(1H-pyrazol-4-yl)-1-benzofuran-3-yl]propan-1-one?
The InChIKey is FQNPMUSKJCTBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O2/c1-2-17(24)19-16-9-13(14-10-22-23-11-14)5-8-18(16)25-20(19)12-3-6-15(21)7-4-12/h3-11H,2H2,1H3,(H,22,23).
What are the key properties of 1-[2-(4-fluorophenyl)-5-(1H-pyrazol-4-yl)-1-benzofuran-3-yl]propan-1-one?
1-[2-(4-fluorophenyl)-5-(1H-pyrazol-4-yl)-1-benzofuran-3-yl]propan-1-one has a molecular weight of 334.35 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-5-(1H-pyrazol-4-yl)-1-benzofuran-3-yl]propan-1-one is sourced from PubChem (CID 58472891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).