1-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]-N-methoxyethenamine

C22H22FN5O — CID 91547710

IUPAC1-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]-N-methoxyethenamine
SMILESC=C(NOC)c1ccc2c(c1)nc(Cc1ccnn1-c1cccc(F)c1)n2CC
InChIInChI=1S/C22H22FN5O/c1-4-27-21-9-8-16(15(2)26-29-3)12-20(21)25-22(27)14-19-10-11-24-28(19)18-7-5-6-17(23)13-18/h5-13,26H,2,4,14H2,1,3H3
InChIKeyNGYKXFUVAHVHHI-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.09
Rot. Bonds7

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

1-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]-N-methoxyethenamine (PubChem CID 91547710) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is 1-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]-N-methoxyethenamine.

Molecular Properties

Compound Name1-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]-N-methoxyethenamine
PubChem CID91547710
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC Name1-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]-N-methoxyethenamine
SMILESC=C(NOC)c1ccc2c(c1)nc(Cc1ccnn1-c1cccc(F)c1)n2CC
InChIInChI=1S/C22H22FN5O/c1-4-27-21-9-8-16(15(2)26-29-3)12-20(21)25-22(27)14-19-10-11-24-28(19)18-7-5-6-17(23)13-18/h5-13,26H,2,4,14H2,1,3H3
InChIKeyNGYKXFUVAHVHHI-UHFFFAOYSA-N
XLogP4.09
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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]-N-methoxyethenamine?
The IUPAC name of 1-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]-N-methoxyethenamine (CID 91547710) is 1-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]-N-methoxyethenamine.
What is the SMILES notation for 1-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]-N-methoxyethenamine?
The canonical SMILES for 1-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]-N-methoxyethenamine is C=C(NOC)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]-N-methoxyethenamine?
The InChIKey is NGYKXFUVAHVHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c1-4-27-21-9-8-16(15(2)26-29-3)12-20(21)25-22(27)14-19-10-11-24-28(19)18-7-5-6-17(23)13-18/h5-13,26H,2,4,14H2,1,3H3.
What are the key properties of 1-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]-N-methoxyethenamine?
1-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]-N-methoxyethenamine has a molecular weight of 391.45 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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]-N-methoxyethenamine is sourced from PubChem (CID 91547710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).