N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

C19H23FIN7S — CID 111821257

About N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111821257) has the molecular formula C19H23FIN7S and a molecular weight of 527.41 g/mol. Its IUPAC name is N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111821257
• Molecular Formula: C19H23FIN7S
• Molecular Weight: 527.41 g/mol
• Exact Mass: 527.08
• IUPAC Name: N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: I.N/C(=N\CCc1ccn(-c2ccc(F)cc2)n1)N1CCN(c2nccs2)CC1
• InChI: InChI=1S/C19H22FN7S.HI/c20-15-1-3-17(4-2-15)27-9-6-16(24-27)5-7-22-18(21)25-10-12-26(13-11-25)19-23-8-14-28-19;/h1-4,6,8-9,14H,5,7,10-13H2,(H2,21,22);1H
• InChIKey: DXXLYMDKAXWXSG-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 75.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.41
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 111821257) is N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\CCc1ccn(-c2ccc(F)cc2)n1)N1CCN(c2nccs2)CC1.

What is the InChIKey of N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is DXXLYMDKAXWXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN7S.HI/c20-15-1-3-17(4-2-15)27-9-6-16(24-27)5-7-22-18(21)25-10-12-26(13-11-25)19-23-8-14-28-19;/h1-4,6,8-9,14H,5,7,10-13H2,(H2,21,22);1H.

What are the key properties of N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 527.41 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111821257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).