ethyl 1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazole-5-carboxylate

C22H21FN4O2 — CID 22379924

IUPACethyl 1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(Cc1ccnn1-c1cccc(F)c1)n2CC
InChIInChI=1S/C22H21FN4O2/c1-3-26-20-9-8-15(22(28)29-4-2)12-19(20)25-21(26)14-18-10-11-24-27(18)17-7-5-6-16(23)13-17/h5-13H,3-4,14H2,1-2H3
InChIKeyFRTLSQLCRDAWCL-UHFFFAOYSA-N
MW392.43 g/mol
LogP4.15
Rot. Bonds6

About ethyl 1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazole-5-carboxylate

ethyl 1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 22379924) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is ethyl 1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazole-5-carboxylate
PubChem CID22379924
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Nameethyl 1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(Cc1ccnn1-c1cccc(F)c1)n2CC
InChIInChI=1S/C22H21FN4O2/c1-3-26-20-9-8-15(22(28)29-4-2)12-19(20)25-21(26)14-18-10-11-24-27(18)17-7-5-6-16(23)13-17/h5-13H,3-4,14H2,1-2H3
InChIKeyFRTLSQLCRDAWCL-UHFFFAOYSA-N
XLogP4.15
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazole-5-carboxylate (CID 22379924) is ethyl 1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(Cc1ccnn1-c1cccc(F)c1)n2CC.
What is the InChIKey of ethyl 1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazole-5-carboxylate?
The InChIKey is FRTLSQLCRDAWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-3-26-20-9-8-15(22(28)29-4-2)12-19(20)25-21(26)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 ethyl 1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazole-5-carboxylate?
ethyl 1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 392.43 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 22379924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).