1-(3-bromo-1-propylpyrrol-2-yl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one

C27H29BrN8O — CID 19383745

About 1-(3-bromo-1-propylpyrrol-2-yl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one

1-(3-bromo-1-propylpyrrol-2-yl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one (PubChem CID 19383745) has the molecular formula C27H29BrN8O and a molecular weight of 561.49 g/mol. Its IUPAC name is 1-(3-bromo-1-propylpyrrol-2-yl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one.

Molecular Properties

• Compound Name: 1-(3-bromo-1-propylpyrrol-2-yl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
• PubChem CID: 19383745
• Molecular Formula: C27H29BrN8O
• Molecular Weight: 561.49 g/mol
• Exact Mass: 560.16
• IUPAC Name: 1-(3-bromo-1-propylpyrrol-2-yl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
• SMILES: CCCCc1cn(-c2c(Br)ccn2CCC)c(=O)n1Cc1cnccc1-c1ccccc1-c1nn[nH]n1
• InChI: InChI=1S/C27H29BrN8O/c1-3-5-8-20-18-36(26-24(28)12-15-34(26)14-4-2)27(37)35(20)17-19-16-29-13-11-21(19)22-9-6-7-10-23(22)25-30-32-33-31-25/h6-7,9-13,15-16,18H,3-5,8,14,17H2,1-2H3,(H,30,31,32,33)
• InChIKey: DXHCSBAFBLHKMS-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 99.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.49
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-1-propylpyrrol-2-yl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

The IUPAC name of 1-(3-bromo-1-propylpyrrol-2-yl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one (CID 19383745) is 1-(3-bromo-1-propylpyrrol-2-yl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one.

What is the SMILES notation for 1-(3-bromo-1-propylpyrrol-2-yl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

The canonical SMILES for 1-(3-bromo-1-propylpyrrol-2-yl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one is CCCCc1cn(-c2c(Br)ccn2CCC)c(=O)n1Cc1cnccc1-c1ccccc1-c1nn[nH]n1.

What is the InChIKey of 1-(3-bromo-1-propylpyrrol-2-yl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

The InChIKey is DXHCSBAFBLHKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN8O/c1-3-5-8-20-18-36(26-24(28)12-15-34(26)14-4-2)27(37)35(20)17-19-16-29-13-11-21(19)22-9-6-7-10-23(22)25-30-32-33-31-25/h6-7,9-13,15-16,18H,3-5,8,14,17H2,1-2H3,(H,30,31,32,33).

What are the key properties of 1-(3-bromo-1-propylpyrrol-2-yl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

1-(3-bromo-1-propylpyrrol-2-yl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one has a molecular weight of 561.49 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromo-1-propylpyrrol-2-yl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one is sourced from PubChem (CID 19383745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).