1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C18H25BrIN5 — CID 111952734

About 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111952734) has the molecular formula C18H25BrIN5 and a molecular weight of 518.24 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111952734
• Molecular Formula: C18H25BrIN5
• Molecular Weight: 518.24 g/mol
• Exact Mass: 517.03
• IUPAC Name: 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1c(C)nn(C)c1C)NC1CC1c1ccc(Br)cc1.I
• InChI: InChI=1S/C18H24BrN5.HI/c1-11-16(12(2)24(4)23-11)10-21-18(20-3)22-17-9-15(17)13-5-7-14(19)8-6-13;/h5-8,15,17H,9-10H2,1-4H3,(H2,20,21,22);1H
• InChIKey: HEAFAZMJWZRCJQ-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 54.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.24
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111952734) is 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1c(C)nn(C)c1C)NC1CC1c1ccc(Br)cc1.I.

What is the InChIKey of 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is HEAFAZMJWZRCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN5.HI/c1-11-16(12(2)24(4)23-11)10-21-18(20-3)22-17-9-15(17)13-5-7-14(19)8-6-13;/h5-8,15,17H,9-10H2,1-4H3,(H2,20,21,22);1H.

What are the key properties of 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 518.24 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111952734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).