3-[2-(3H-benzimidazol-5-yl)ethyl]-2-[1-(4-bromocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-1,3-oxazolidin-4-one

C27H23BrFN5O2 — CID 137483745

IUPAC3-[2-(3H-benzimidazol-5-yl)ethyl]-2-[1-(4-bromocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-1,3-oxazolidin-4-one
SMILESO=C1COC(c2cn(C3C=CC(Br)=CC3)nc2-c2ccc(F)cc2)N1CCc1ccc2nc[nH]c2c1
InChIInChI=1S/C27H23BrFN5O2/c28-19-4-8-21(9-5-19)34-14-22(26(32-34)18-2-6-20(29)7-3-18)27-33(25(35)15-36-27)12-11-17-1-10-23-24(13-17)31-16-30-23/h1-8,10,13-14,16,21,27H,9,11-12,15H2,(H,30,31)
InChIKeyZBJPLYJREPSLOF-UHFFFAOYSA-N
MW548.42 g/mol
LogP5.45
Rot. Bonds6

About 3-[2-(3H-benzimidazol-5-yl)ethyl]-2-[1-(4-bromocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-1,3-oxazolidin-4-one

3-[2-(3H-benzimidazol-5-yl)ethyl]-2-[1-(4-bromocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-1,3-oxazolidin-4-one (PubChem CID 137483745) has the molecular formula C27H23BrFN5O2 and a molecular weight of 548.42 g/mol. Its IUPAC name is 3-[2-(3H-benzimidazol-5-yl)ethyl]-2-[1-(4-bromocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name3-[2-(3H-benzimidazol-5-yl)ethyl]-2-[1-(4-bromocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-1,3-oxazolidin-4-one
PubChem CID137483745
Molecular FormulaC27H23BrFN5O2
Molecular Weight548.42 g/mol
Exact Mass547.10
IUPAC Name3-[2-(3H-benzimidazol-5-yl)ethyl]-2-[1-(4-bromocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-1,3-oxazolidin-4-one
SMILESO=C1COC(c2cn(C3C=CC(Br)=CC3)nc2-c2ccc(F)cc2)N1CCc1ccc2nc[nH]c2c1
InChIInChI=1S/C27H23BrFN5O2/c28-19-4-8-21(9-5-19)34-14-22(26(32-34)18-2-6-20(29)7-3-18)27-33(25(35)15-36-27)12-11-17-1-10-23-24(13-17)31-16-30-23/h1-8,10,13-14,16,21,27H,9,11-12,15H2,(H,30,31)
InChIKeyZBJPLYJREPSLOF-UHFFFAOYSA-N
XLogP5.45
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.42
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3H-benzimidazol-5-yl)ethyl]-2-[1-(4-bromocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-1,3-oxazolidin-4-one?
The IUPAC name of 3-[2-(3H-benzimidazol-5-yl)ethyl]-2-[1-(4-bromocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-1,3-oxazolidin-4-one (CID 137483745) is 3-[2-(3H-benzimidazol-5-yl)ethyl]-2-[1-(4-bromocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-1,3-oxazolidin-4-one.
What is the SMILES notation for 3-[2-(3H-benzimidazol-5-yl)ethyl]-2-[1-(4-bromocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-1,3-oxazolidin-4-one?
The canonical SMILES for 3-[2-(3H-benzimidazol-5-yl)ethyl]-2-[1-(4-bromocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-1,3-oxazolidin-4-one is O=C1COC(c2cn(C3C=CC(Br)=CC3)nc2-c2ccc(F)cc2)N1CCc1ccc2nc[nH]c2c1.
What is the InChIKey of 3-[2-(3H-benzimidazol-5-yl)ethyl]-2-[1-(4-bromocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-1,3-oxazolidin-4-one?
The InChIKey is ZBJPLYJREPSLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrFN5O2/c28-19-4-8-21(9-5-19)34-14-22(26(32-34)18-2-6-20(29)7-3-18)27-33(25(35)15-36-27)12-11-17-1-10-23-24(13-17)31-16-30-23/h1-8,10,13-14,16,21,27H,9,11-12,15H2,(H,30,31).
What are the key properties of 3-[2-(3H-benzimidazol-5-yl)ethyl]-2-[1-(4-bromocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-1,3-oxazolidin-4-one?
3-[2-(3H-benzimidazol-5-yl)ethyl]-2-[1-(4-bromocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-1,3-oxazolidin-4-one has a molecular weight of 548.42 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3H-benzimidazol-5-yl)ethyl]-2-[1-(4-bromocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-1,3-oxazolidin-4-one is sourced from PubChem (CID 137483745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).