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

C19H18Br2ClN7 — CID 18425994

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

5-[5-chloro-1-[4-[(4,5-dibromo-2-butylimidazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole (PubChem CID 18425994) has the molecular formula C19H18Br2ClN7 and a molecular weight of 539.66 g/mol. Its IUPAC name is 5-[5-chloro-1-[4-[(4,5-dibromo-2-butylimidazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole.

Molecular Properties

• Compound Name: 5-[5-chloro-1-[4-[(4,5-dibromo-2-butylimidazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
• PubChem CID: 18425994
• Molecular Formula: C19H18Br2ClN7
• Molecular Weight: 539.66 g/mol
• Exact Mass: 536.97
• IUPAC Name: 5-[5-chloro-1-[4-[(4,5-dibromo-2-butylimidazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
• SMILES: CCCCc1nc(Br)c(Br)n1Cc1ccc(-n2c(Cl)ccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C19H18Br2ClN7/c1-2-3-4-16-23-17(20)18(21)28(16)11-12-5-7-13(8-6-12)29-14(9-10-15(29)22)19-24-26-27-25-19/h5-10H,2-4,11H2,1H3,(H,24,25,26,27)
• InChIKey: UDNXQABBBUIRQV-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 77.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.66
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[5-chloro-1-[4-[(4,5-dibromo-2-butylimidazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole (CID 18425994) is 5-[5-chloro-1-[4-[(4,5-dibromo-2-butylimidazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole.

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

The canonical SMILES for 5-[5-chloro-1-[4-[(4,5-dibromo-2-butylimidazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole is CCCCc1nc(Br)c(Br)n1Cc1ccc(-n2c(Cl)ccc2-c2nn[nH]n2)cc1.

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

The InChIKey is UDNXQABBBUIRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Br2ClN7/c1-2-3-4-16-23-17(20)18(21)28(16)11-12-5-7-13(8-6-12)29-14(9-10-15(29)22)19-24-26-27-25-19/h5-10H,2-4,11H2,1H3,(H,24,25,26,27).

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

5-[5-chloro-1-[4-[(4,5-dibromo-2-butylimidazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole has a molecular weight of 539.66 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-chloro-1-[4-[(4,5-dibromo-2-butylimidazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole is sourced from PubChem (CID 18425994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).