tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoate

C29H27FN4O3 — CID 146569157

About tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoate

tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoate (PubChem CID 146569157) has the molecular formula C29H27FN4O3 and a molecular weight of 498.56 g/mol. Its IUPAC name is tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoate
• PubChem CID: 146569157
• Molecular Formula: C29H27FN4O3
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.21
• IUPAC Name: tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoate
• SMILES: CC(C)(C)OC(=O)c1ccc(-c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C29H27FN4O3/c1-29(2,3)37-27(36)20-13-11-19(12-14-20)25-22(17-10-18-8-15-21(30)16-9-18)26(35)34(33-25)28-31-23-6-4-5-7-24(23)32-28/h4-9,11-16,33H,10,17H2,1-3H3,(H,31,32)
• InChIKey: BKOGIXBLLFURQE-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 92.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoate?

The IUPAC name of tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoate (CID 146569157) is tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoate.

What is the SMILES notation for tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoate?

The canonical SMILES for tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoate is CC(C)(C)OC(=O)c1ccc(-c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)cc1.

What is the InChIKey of tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoate?

The InChIKey is BKOGIXBLLFURQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O3/c1-29(2,3)37-27(36)20-13-11-19(12-14-20)25-22(17-10-18-8-15-21(30)16-9-18)26(35)34(33-25)28-31-23-6-4-5-7-24(23)32-28/h4-9,11-16,33H,10,17H2,1-3H3,(H,31,32).

What are the key properties of tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoate?

tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoate has a molecular weight of 498.56 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoate is sourced from PubChem (CID 146569157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).