5-[1-[4-[(4,5-dibromo-2-butylimidazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole

C20H18Br2F3N7 — CID 18426065

About 5-[1-[4-[(4,5-dibromo-2-butylimidazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole

5-[1-[4-[(4,5-dibromo-2-butylimidazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole (PubChem CID 18426065) has the molecular formula C20H18Br2F3N7 and a molecular weight of 573.22 g/mol. Its IUPAC name is 5-[1-[4-[(4,5-dibromo-2-butylimidazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole.

Molecular Properties

• Compound Name: 5-[1-[4-[(4,5-dibromo-2-butylimidazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole
• PubChem CID: 18426065
• Molecular Formula: C20H18Br2F3N7
• Molecular Weight: 573.22 g/mol
• Exact Mass: 570.99
• IUPAC Name: 5-[1-[4-[(4,5-dibromo-2-butylimidazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole
• SMILES: CCCCc1nc(Br)c(Br)n1Cc1ccc(-n2c(-c3nn[nH]n3)ccc2C(F)(F)F)cc1
• InChI: InChI=1S/C20H18Br2F3N7/c1-2-3-4-16-26-17(21)18(22)31(16)11-12-5-7-13(8-6-12)32-14(19-27-29-30-28-19)9-10-15(32)20(23,24)25/h5-10H,2-4,11H2,1H3,(H,27,28,29,30)
• InChIKey: IQVUJJAWWRFMJO-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 77.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.22
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-[(4,5-dibromo-2-butylimidazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole?

The IUPAC name of 5-[1-[4-[(4,5-dibromo-2-butylimidazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole (CID 18426065) is 5-[1-[4-[(4,5-dibromo-2-butylimidazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole.

What is the SMILES notation for 5-[1-[4-[(4,5-dibromo-2-butylimidazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole?

The canonical SMILES for 5-[1-[4-[(4,5-dibromo-2-butylimidazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole is CCCCc1nc(Br)c(Br)n1Cc1ccc(-n2c(-c3nn[nH]n3)ccc2C(F)(F)F)cc1.

What is the InChIKey of 5-[1-[4-[(4,5-dibromo-2-butylimidazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole?

The InChIKey is IQVUJJAWWRFMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Br2F3N7/c1-2-3-4-16-26-17(21)18(22)31(16)11-12-5-7-13(8-6-12)32-14(19-27-29-30-28-19)9-10-15(32)20(23,24)25/h5-10H,2-4,11H2,1H3,(H,27,28,29,30).

What are the key properties of 5-[1-[4-[(4,5-dibromo-2-butylimidazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole?

5-[1-[4-[(4,5-dibromo-2-butylimidazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole has a molecular weight of 573.22 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[4-[(4,5-dibromo-2-butylimidazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole is sourced from PubChem (CID 18426065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).