1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

C24H33IN6O — CID 111008544

About 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111008544) has the molecular formula C24H33IN6O and a molecular weight of 548.47 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111008544
• Molecular Formula: C24H33IN6O
• Molecular Weight: 548.47 g/mol
• Exact Mass: 548.18
• IUPAC Name: 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCc1c(C)nn(-c2ccccc2)c1C)NCC(c1ccco1)N1CCCC1.I
• InChI: InChI=1S/C24H32N6O.HI/c1-18-21(19(2)30(28-18)20-10-5-4-6-11-20)16-26-24(25-3)27-17-22(23-12-9-15-31-23)29-13-7-8-14-29;/h4-6,9-12,15,22H,7-8,13-14,16-17H2,1-3H3,(H2,25,26,27);1H
• InChIKey: ZIDDZZOYHOQDSC-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 70.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.47
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
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 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (CID 111008544) is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1c(C)nn(-c2ccccc2)c1C)NCC(c1ccco1)N1CCCC1.I.

What is the InChIKey of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The InChIKey is ZIDDZZOYHOQDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O.HI/c1-18-21(19(2)30(28-18)20-10-5-4-6-11-20)16-26-24(25-3)27-17-22(23-12-9-15-31-23)29-13-7-8-14-29;/h4-6,9-12,15,22H,7-8,13-14,16-17H2,1-3H3,(H2,25,26,27);1H.

What are the key properties of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 548.47 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111008544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).