1-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]propan-1-one

C22H21FN4O — CID 22380275

IUPAC1-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]propan-1-one
SMILESCCC(=O)c1ccc2c(c1)nc(Cc1ccnn1-c1cccc(F)c1)n2CC
InChIInChI=1S/C22H21FN4O/c1-3-21(28)15-8-9-20-19(12-15)25-22(26(20)4-2)14-18-10-11-24-27(18)17-7-5-6-16(23)13-17/h5-13H,3-4,14H2,1-2H3
InChIKeyLKBUUOKSQAWVTD-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.56
Rot. Bonds6

About 1-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]propan-1-one

1-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]propan-1-one (PubChem CID 22380275) has the molecular formula C22H21FN4O and a molecular weight of 376.44 g/mol. Its IUPAC name is 1-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]propan-1-one
PubChem CID22380275
Molecular FormulaC22H21FN4O
Molecular Weight376.44 g/mol
Exact Mass376.17
IUPAC Name1-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]propan-1-one
SMILESCCC(=O)c1ccc2c(c1)nc(Cc1ccnn1-c1cccc(F)c1)n2CC
InChIInChI=1S/C22H21FN4O/c1-3-21(28)15-8-9-20-19(12-15)25-22(26(20)4-2)14-18-10-11-24-27(18)17-7-5-6-16(23)13-17/h5-13H,3-4,14H2,1-2H3
InChIKeyLKBUUOKSQAWVTD-UHFFFAOYSA-N
XLogP4.56
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]propan-1-one?
The IUPAC name of 1-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]propan-1-one (CID 22380275) is 1-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]propan-1-one.
What is the SMILES notation for 1-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]propan-1-one?
The canonical SMILES for 1-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]propan-1-one is CCC(=O)c1ccc2c(c1)nc(Cc1ccnn1-c1cccc(F)c1)n2CC.
What is the InChIKey of 1-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]propan-1-one?
The InChIKey is LKBUUOKSQAWVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O/c1-3-21(28)15-8-9-20-19(12-15)25-22(26(20)4-2)14-18-10-11-24-27(18)17-7-5-6-16(23)13-17/h5-13H,3-4,14H2,1-2H3.
What are the key properties of 1-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]propan-1-one?
1-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]propan-1-one has a molecular weight of 376.44 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]propan-1-one is sourced from PubChem (CID 22380275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).