1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine

C22H35N7 — CID 111387483

About 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine

1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111387483) has the molecular formula C22H35N7 and a molecular weight of 397.57 g/mol. Its IUPAC name is 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
• PubChem CID: 111387483
• Molecular Formula: C22H35N7
• Molecular Weight: 397.57 g/mol
• Exact Mass: 397.30
• IUPAC Name: 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
• SMILES: C/N=C(\NCCCN1CCC(C)CC1)NCc1ccc(-n2nc(C)cc2C)nc1
• InChI: InChI=1S/C22H35N7/c1-17-8-12-28(13-9-17)11-5-10-24-22(23-4)26-16-20-6-7-21(25-15-20)29-19(3)14-18(2)27-29/h6-7,14-15,17H,5,8-13,16H2,1-4H3,(H2,23,24,26)
• InChIKey: GWIJRGPNYMXXEM-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 70.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.57
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?

The IUPAC name of 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine (CID 111387483) is 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine.

What is the SMILES notation for 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?

The canonical SMILES for 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine is C/N=C(\NCCCN1CCC(C)CC1)NCc1ccc(-n2nc(C)cc2C)nc1.

What is the InChIKey of 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?

The InChIKey is GWIJRGPNYMXXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7/c1-17-8-12-28(13-9-17)11-5-10-24-22(23-4)26-16-20-6-7-21(25-15-20)29-19(3)14-18(2)27-29/h6-7,14-15,17H,5,8-13,16H2,1-4H3,(H2,23,24,26).

What are the key properties of 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?

1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 397.57 g/mol, XLogP of 2.67, 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]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111387483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).