5-pentyl-3-propan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrrole-2-carbaldehyde

C27H31N5O — CID 87130790

About 5-pentyl-3-propan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrrole-2-carbaldehyde

5-pentyl-3-propan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrrole-2-carbaldehyde (PubChem CID 87130790) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is 5-pentyl-3-propan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrrole-2-carbaldehyde.

Molecular Properties

• Compound Name: 5-pentyl-3-propan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrrole-2-carbaldehyde
• PubChem CID: 87130790
• Molecular Formula: C27H31N5O
• Molecular Weight: 441.58 g/mol
• Exact Mass: 441.25
• IUPAC Name: 5-pentyl-3-propan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrrole-2-carbaldehyde
• SMILES: CCCCCc1cc(C(C)C)c(C=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C27H31N5O/c1-4-5-6-9-22-16-25(19(2)3)26(18-33)32(22)17-20-12-14-21(15-13-20)23-10-7-8-11-24(23)27-28-30-31-29-27/h7-8,10-16,18-19H,4-6,9,17H2,1-3H3,(H,28,29,30,31)
• InChIKey: MVWHXCROUOJEFZ-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.58
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-pentyl-3-propan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrrole-2-carbaldehyde?

The IUPAC name of 5-pentyl-3-propan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrrole-2-carbaldehyde (CID 87130790) is 5-pentyl-3-propan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrrole-2-carbaldehyde.

What is the SMILES notation for 5-pentyl-3-propan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrrole-2-carbaldehyde?

The canonical SMILES for 5-pentyl-3-propan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrrole-2-carbaldehyde is CCCCCc1cc(C(C)C)c(C=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 5-pentyl-3-propan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrrole-2-carbaldehyde?

The InChIKey is MVWHXCROUOJEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O/c1-4-5-6-9-22-16-25(19(2)3)26(18-33)32(22)17-20-12-14-21(15-13-20)23-10-7-8-11-24(23)27-28-30-31-29-27/h7-8,10-16,18-19H,4-6,9,17H2,1-3H3,(H,28,29,30,31).

What are the key properties of 5-pentyl-3-propan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrrole-2-carbaldehyde?

5-pentyl-3-propan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrrole-2-carbaldehyde has a molecular weight of 441.58 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-pentyl-3-propan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrrole-2-carbaldehyde is sourced from PubChem (CID 87130790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).