N'-methyl-3-(1-methylpyrazol-4-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide

C19H31IN8O — CID 111740479

About N'-methyl-3-(1-methylpyrazol-4-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-3-(1-methylpyrazol-4-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111740479) has the molecular formula C19H31IN8O and a molecular weight of 514.42 g/mol. Its IUPAC name is N'-methyl-3-(1-methylpyrazol-4-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-3-(1-methylpyrazol-4-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111740479
• Molecular Formula: C19H31IN8O
• Molecular Weight: 514.42 g/mol
• Exact Mass: 514.17
• IUPAC Name: N'-methyl-3-(1-methylpyrazol-4-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCCCn1nc2n(c1=O)CCCC2)N1CCC(c2cnn(C)c2)C1.I
• InChI: InChI=1S/C19H30N8O.HI/c1-20-18(25-11-7-15(14-25)16-12-22-24(2)13-16)21-8-5-10-27-19(28)26-9-4-3-6-17(26)23-27;/h12-13,15H,3-11,14H2,1-2H3,(H,20,21);1H
• InChIKey: MQIZEXBYPJJZFF-UHFFFAOYSA-N
• XLogP: 1.19
• TPSA: 85.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.42
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-methyl-3-(1-methylpyrazol-4-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111740479) is N'-methyl-3-(1-methylpyrazol-4-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-methyl-3-(1-methylpyrazol-4-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-methyl-3-(1-methylpyrazol-4-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCCCn1nc2n(c1=O)CCCC2)N1CCC(c2cnn(C)c2)C1.I.

What is the InChIKey of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide?

The InChIKey is MQIZEXBYPJJZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N8O.HI/c1-20-18(25-11-7-15(14-25)16-12-22-24(2)13-16)21-8-5-10-27-19(28)26-9-4-3-6-17(26)23-27;/h12-13,15H,3-11,14H2,1-2H3,(H,20,21);1H.

What are the key properties of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide?

N'-methyl-3-(1-methylpyrazol-4-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 514.42 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-3-(1-methylpyrazol-4-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111740479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).