1-[2-[[2-(3-chlorophenyl)pyrazol-3-yl]methyl]-1-ethylbenzimidazol-5-yl]-2,2,2-trifluoroethanone

C21H16ClF3N4O — CID 20811892

IUPAC1-[2-[[2-(3-chlorophenyl)pyrazol-3-yl]methyl]-1-ethylbenzimidazol-5-yl]-2,2,2-trifluoroethanone
SMILESCCn1c(Cc2ccnn2-c2cccc(Cl)c2)nc2cc(C(=O)C(F)(F)F)ccc21
InChIInChI=1S/C21H16ClF3N4O/c1-2-28-18-7-6-13(20(30)21(23,24)25)10-17(18)27-19(28)12-16-8-9-26-29(16)15-5-3-4-14(22)11-15/h3-11H,2,12H2,1H3
InChIKeyRONCFNATEWYZOB-UHFFFAOYSA-N
MW432.83 g/mol
LogP5.23
Rot. Bonds5

About 1-[2-[[2-(3-chlorophenyl)pyrazol-3-yl]methyl]-1-ethylbenzimidazol-5-yl]-2,2,2-trifluoroethanone

1-[2-[[2-(3-chlorophenyl)pyrazol-3-yl]methyl]-1-ethylbenzimidazol-5-yl]-2,2,2-trifluoroethanone (PubChem CID 20811892) has the molecular formula C21H16ClF3N4O and a molecular weight of 432.83 g/mol. Its IUPAC name is 1-[2-[[2-(3-chlorophenyl)pyrazol-3-yl]methyl]-1-ethylbenzimidazol-5-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2-[[2-(3-chlorophenyl)pyrazol-3-yl]methyl]-1-ethylbenzimidazol-5-yl]-2,2,2-trifluoroethanone
PubChem CID20811892
Molecular FormulaC21H16ClF3N4O
Molecular Weight432.83 g/mol
Exact Mass432.10
IUPAC Name1-[2-[[2-(3-chlorophenyl)pyrazol-3-yl]methyl]-1-ethylbenzimidazol-5-yl]-2,2,2-trifluoroethanone
SMILESCCn1c(Cc2ccnn2-c2cccc(Cl)c2)nc2cc(C(=O)C(F)(F)F)ccc21
InChIInChI=1S/C21H16ClF3N4O/c1-2-28-18-7-6-13(20(30)21(23,24)25)10-17(18)27-19(28)12-16-8-9-26-29(16)15-5-3-4-14(22)11-15/h3-11H,2,12H2,1H3
InChIKeyRONCFNATEWYZOB-UHFFFAOYSA-N
XLogP5.23
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.83
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(3-chlorophenyl)pyrazol-3-yl]methyl]-1-ethylbenzimidazol-5-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2-[[2-(3-chlorophenyl)pyrazol-3-yl]methyl]-1-ethylbenzimidazol-5-yl]-2,2,2-trifluoroethanone (CID 20811892) is 1-[2-[[2-(3-chlorophenyl)pyrazol-3-yl]methyl]-1-ethylbenzimidazol-5-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2-[[2-(3-chlorophenyl)pyrazol-3-yl]methyl]-1-ethylbenzimidazol-5-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2-[[2-(3-chlorophenyl)pyrazol-3-yl]methyl]-1-ethylbenzimidazol-5-yl]-2,2,2-trifluoroethanone is CCn1c(Cc2ccnn2-c2cccc(Cl)c2)nc2cc(C(=O)C(F)(F)F)ccc21.
What is the InChIKey of 1-[2-[[2-(3-chlorophenyl)pyrazol-3-yl]methyl]-1-ethylbenzimidazol-5-yl]-2,2,2-trifluoroethanone?
The InChIKey is RONCFNATEWYZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O/c1-2-28-18-7-6-13(20(30)21(23,24)25)10-17(18)27-19(28)12-16-8-9-26-29(16)15-5-3-4-14(22)11-15/h3-11H,2,12H2,1H3.
What are the key properties of 1-[2-[[2-(3-chlorophenyl)pyrazol-3-yl]methyl]-1-ethylbenzimidazol-5-yl]-2,2,2-trifluoroethanone?
1-[2-[[2-(3-chlorophenyl)pyrazol-3-yl]methyl]-1-ethylbenzimidazol-5-yl]-2,2,2-trifluoroethanone has a molecular weight of 432.83 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(3-chlorophenyl)pyrazol-3-yl]methyl]-1-ethylbenzimidazol-5-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 20811892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).