3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

C19H24FIN6S — CID 109420817

About 3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109420817) has the molecular formula C19H24FIN6S and a molecular weight of 514.41 g/mol. Its IUPAC name is 3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 109420817
• Molecular Formula: C19H24FIN6S
• Molecular Weight: 514.41 g/mol
• Exact Mass: 514.08
• IUPAC Name: 3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCc1ccn(-c2ccc(F)cc2)n1)N(C)Cc1csc(C)n1.I
• InChI: InChI=1S/C19H23FN6S.HI/c1-14-23-17(13-27-14)12-25(3)19(21-2)22-10-8-16-9-11-26(24-16)18-6-4-15(20)5-7-18;/h4-7,9,11,13H,8,10,12H2,1-3H3,(H,21,22);1H
• InChIKey: RVDACVODQKLSTP-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 58.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.41
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109420817) is 3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCc1ccn(-c2ccc(F)cc2)n1)N(C)Cc1csc(C)n1.I.

What is the InChIKey of 3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is RVDACVODQKLSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6S.HI/c1-14-23-17(13-27-14)12-25(3)19(21-2)22-10-8-16-9-11-26(24-16)18-6-4-15(20)5-7-18;/h4-7,9,11,13H,8,10,12H2,1-3H3,(H,21,22);1H.

What are the key properties of 3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?

3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 514.41 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109420817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).