1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide

C19H30ClIN6 — CID 111323921

About 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide

1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide (PubChem CID 111323921) has the molecular formula C19H30ClIN6 and a molecular weight of 504.85 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111323921
• Molecular Formula: C19H30ClIN6
• Molecular Weight: 504.85 g/mol
• Exact Mass: 504.13
• IUPAC Name: 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccn[nH]1)NCC(c1ccccc1Cl)N(CC)CC.I
• InChI: InChI=1S/C19H29ClN6.HI/c1-4-21-19(22-13-15-11-12-24-25-15)23-14-18(26(5-2)6-3)16-9-7-8-10-17(16)20;/h7-12,18H,4-6,13-14H2,1-3H3,(H,24,25)(H2,21,22,23);1H
• InChIKey: FAURPDINPMGEQW-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 68.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.85
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
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-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide (CID 111323921) is 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccn[nH]1)NCC(c1ccccc1Cl)N(CC)CC.I.

What is the InChIKey of 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?

The InChIKey is FAURPDINPMGEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN6.HI/c1-4-21-19(22-13-15-11-12-24-25-15)23-14-18(26(5-2)6-3)16-9-7-8-10-17(16)20;/h7-12,18H,4-6,13-14H2,1-3H3,(H,24,25)(H2,21,22,23);1H.

What are the key properties of 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?

1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide has a molecular weight of 504.85 g/mol, XLogP of 3.82, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111323921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).