2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine

C20H28BrN5 — CID 111572811

About 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine

2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine (PubChem CID 111572811) has the molecular formula C20H28BrN5 and a molecular weight of 418.38 g/mol. Its IUPAC name is 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
• PubChem CID: 111572811
• Molecular Formula: C20H28BrN5
• Molecular Weight: 418.38 g/mol
• Exact Mass: 417.15
• IUPAC Name: 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
• SMILES: CCN/C(=N\CC1(c2cccc(Br)c2)CC1)NCCCc1cn[nH]c1C
• InChI: InChI=1S/C20H28BrN5/c1-3-22-19(23-11-5-6-16-13-25-26-15(16)2)24-14-20(9-10-20)17-7-4-8-18(21)12-17/h4,7-8,12-13H,3,5-6,9-11,14H2,1-2H3,(H,25,26)(H2,22,23,24)
• InChIKey: HISHLUJWIQTVNU-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 65.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.38
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine?

The IUPAC name of 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine (CID 111572811) is 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine.

What is the SMILES notation for 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine?

The canonical SMILES for 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine is CCN/C(=N\CC1(c2cccc(Br)c2)CC1)NCCCc1cn[nH]c1C.

What is the InChIKey of 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine?

The InChIKey is HISHLUJWIQTVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN5/c1-3-22-19(23-11-5-6-16-13-25-26-15(16)2)24-14-20(9-10-20)17-7-4-8-18(21)12-17/h4,7-8,12-13H,3,5-6,9-11,14H2,1-2H3,(H,25,26)(H2,22,23,24).

What are the key properties of 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine?

2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine has a molecular weight of 418.38 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine is sourced from PubChem (CID 111572811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).