N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine

C27H32BrClN4O — CID 135164918

About N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine

N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine (PubChem CID 135164918) has the molecular formula C27H32BrClN4O and a molecular weight of 543.94 g/mol. Its IUPAC name is N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine.

Molecular Properties

• Compound Name: N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine
• PubChem CID: 135164918
• Molecular Formula: C27H32BrClN4O
• Molecular Weight: 543.94 g/mol
• Exact Mass: 542.14
• IUPAC Name: N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine
• SMILES: Cc1n[nH]c(C)c1CCOc1cc(/C=C/c2ccc(Cl)cc2Br)cc(CNCC2CCNC2)c1
• InChI: InChI=1S/C27H32BrClN4O/c1-18-26(19(2)33-32-18)8-10-34-25-12-20(3-4-23-5-6-24(29)14-27(23)28)11-22(13-25)17-31-16-21-7-9-30-15-21/h3-6,11-14,21,30-31H,7-10,15-17H2,1-2H3,(H,32,33)/b4-3+
• InChIKey: AGSCOFFOMINHSU-ONEGZZNKSA-N
• XLogP: 5.93
• TPSA: 61.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.94
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine?

The IUPAC name of N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine (CID 135164918) is N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine.

What is the SMILES notation for N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine?

The canonical SMILES for N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine is Cc1n[nH]c(C)c1CCOc1cc(/C=C/c2ccc(Cl)cc2Br)cc(CNCC2CCNC2)c1.

What is the InChIKey of N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine?

The InChIKey is AGSCOFFOMINHSU-ONEGZZNKSA-N. The full InChI is InChI=1S/C27H32BrClN4O/c1-18-26(19(2)33-32-18)8-10-34-25-12-20(3-4-23-5-6-24(29)14-27(23)28)11-22(13-25)17-31-16-21-7-9-30-15-21/h3-6,11-14,21,30-31H,7-10,15-17H2,1-2H3,(H,32,33)/b4-3+.

What are the key properties of N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine?

N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine has a molecular weight of 543.94 g/mol, XLogP of 5.93, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine is sourced from PubChem (CID 135164918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).