1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide

C23H31IN6O — CID 111590023

About 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide

1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111590023) has the molecular formula C23H31IN6O and a molecular weight of 534.45 g/mol. Its IUPAC name is 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111590023
• Molecular Formula: C23H31IN6O
• Molecular Weight: 534.45 g/mol
• Exact Mass: 534.16
• IUPAC Name: 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCc1ccc(C)c(OC)c1)NCc1ccc(-n2nc(C)cc2C)nc1.I
• InChI: InChI=1S/C23H30N6O.HI/c1-16-6-7-19(13-21(16)30-5)10-11-25-23(24-4)27-15-20-8-9-22(26-14-20)29-18(3)12-17(2)28-29;/h6-9,12-14H,10-11,15H2,1-5H3,(H2,24,25,27);1H
• InChIKey: STSPPXHOMQVWON-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.45
LogP ≤ 5	3.73
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-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111590023) is 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1ccc(C)c(OC)c1)NCc1ccc(-n2nc(C)cc2C)nc1.I.

What is the InChIKey of 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide?

The InChIKey is STSPPXHOMQVWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O.HI/c1-16-6-7-19(13-21(16)30-5)10-11-25-23(24-4)27-15-20-8-9-22(26-14-20)29-18(3)12-17(2)28-29;/h6-9,12-14H,10-11,15H2,1-5H3,(H2,24,25,27);1H.

What are the key properties of 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide?

1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 534.45 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111590023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).