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

C16H22BrFIN5 — CID 119151554

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

1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 119151554) has the molecular formula C16H22BrFIN5 and a molecular weight of 510.19 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 119151554
• Molecular Formula: C16H22BrFIN5
• Molecular Weight: 510.19 g/mol
• Exact Mass: 509.01
• IUPAC Name: 1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1cc(F)cc(Br)c1)NCc1c(C)nn(C)c1C.I
• InChI: InChI=1S/C16H21BrFN5.HI/c1-10-15(11(2)23(4)22-10)9-21-16(19-3)20-8-12-5-13(17)7-14(18)6-12;/h5-7H,8-9H2,1-4H3,(H2,19,20,21);1H
• InChIKey: RCBDUHFMIBXWFH-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 54.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.19
LogP ≤ 5	3.42
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-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 119151554) is 1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1cc(F)cc(Br)c1)NCc1c(C)nn(C)c1C.I.

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

The InChIKey is RCBDUHFMIBXWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFN5.HI/c1-10-15(11(2)23(4)22-10)9-21-16(19-3)20-8-12-5-13(17)7-14(18)6-12;/h5-7H,8-9H2,1-4H3,(H2,19,20,21);1H.

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

1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 510.19 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119151554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).