2-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]-4-methoxybenzaldehyde

C27H23FN4O2 — CID 20811964

IUPAC2-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]-4-methoxybenzaldehyde
SMILESCCn1c(Cc2ccnn2-c2cccc(F)c2)nc2cc(-c3cc(OC)ccc3C=O)ccc21
InChIInChI=1S/C27H23FN4O2/c1-3-31-26-10-8-18(24-16-23(34-2)9-7-19(24)17-33)13-25(26)30-27(31)15-22-11-12-29-32(22)21-6-4-5-20(28)14-21/h4-14,16-17H,3,15H2,1-2H3
InChIKeyJBIWUHFUMIIIQG-UHFFFAOYSA-N
MW454.51 g/mol
LogP5.46
Rot. Bonds7

About 2-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]-4-methoxybenzaldehyde

2-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]-4-methoxybenzaldehyde (PubChem CID 20811964) has the molecular formula C27H23FN4O2 and a molecular weight of 454.51 g/mol. Its IUPAC name is 2-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name2-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]-4-methoxybenzaldehyde
PubChem CID20811964
Molecular FormulaC27H23FN4O2
Molecular Weight454.51 g/mol
Exact Mass454.18
IUPAC Name2-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]-4-methoxybenzaldehyde
SMILESCCn1c(Cc2ccnn2-c2cccc(F)c2)nc2cc(-c3cc(OC)ccc3C=O)ccc21
InChIInChI=1S/C27H23FN4O2/c1-3-31-26-10-8-18(24-16-23(34-2)9-7-19(24)17-33)13-25(26)30-27(31)15-22-11-12-29-32(22)21-6-4-5-20(28)14-21/h4-14,16-17H,3,15H2,1-2H3
InChIKeyJBIWUHFUMIIIQG-UHFFFAOYSA-N
XLogP5.46
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.51
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]-4-methoxybenzaldehyde?
The IUPAC name of 2-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]-4-methoxybenzaldehyde (CID 20811964) is 2-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]-4-methoxybenzaldehyde.
What is the SMILES notation for 2-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]-4-methoxybenzaldehyde?
The canonical SMILES for 2-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]-4-methoxybenzaldehyde is CCn1c(Cc2ccnn2-c2cccc(F)c2)nc2cc(-c3cc(OC)ccc3C=O)ccc21.
What is the InChIKey of 2-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]-4-methoxybenzaldehyde?
The InChIKey is JBIWUHFUMIIIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O2/c1-3-31-26-10-8-18(24-16-23(34-2)9-7-19(24)17-33)13-25(26)30-27(31)15-22-11-12-29-32(22)21-6-4-5-20(28)14-21/h4-14,16-17H,3,15H2,1-2H3.
What are the key properties of 2-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]-4-methoxybenzaldehyde?
2-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]-4-methoxybenzaldehyde has a molecular weight of 454.51 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]-4-methoxybenzaldehyde is sourced from PubChem (CID 20811964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).