2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone

C25H21FN6O2 — CID 16517366

About 2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone

2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 16517366) has the molecular formula C25H21FN6O2 and a molecular weight of 456.48 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 16517366
• Molecular Formula: C25H21FN6O2
• Molecular Weight: 456.48 g/mol
• Exact Mass: 456.17
• IUPAC Name: 2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: COc1ccc(C2CC(c3ccccc3)=NN2C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1
• InChI: InChI=1S/C25H21FN6O2/c1-34-21-13-9-18(10-14-21)23-15-22(17-5-3-2-4-6-17)28-32(23)24(33)16-31-29-25(27-30-31)19-7-11-20(26)12-8-19/h2-14,23H,15-16H2,1H3
• InChIKey: NODGLIPYQPVAAZ-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 85.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.48
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?

The IUPAC name of 2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (CID 16517366) is 2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

What is the SMILES notation for 2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?

The canonical SMILES for 2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2CC(c3ccccc3)=NN2C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1.

What is the InChIKey of 2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?

The InChIKey is NODGLIPYQPVAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O2/c1-34-21-13-9-18(10-14-21)23-15-22(17-5-3-2-4-6-17)28-32(23)24(33)16-31-29-25(27-30-31)19-7-11-20(26)12-8-19/h2-14,23H,15-16H2,1H3.

What are the key properties of 2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?

2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 456.48 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 16517366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).