2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine

C22H36N6O2 — CID 110052372

About 2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine

2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine (PubChem CID 110052372) has the molecular formula C22H36N6O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine.

Molecular Properties

• Compound Name: 2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine
• PubChem CID: 110052372
• Molecular Formula: C22H36N6O2
• Molecular Weight: 416.57 g/mol
• Exact Mass: 416.29
• IUPAC Name: 2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine
• SMILES: CCc1nn(C)c(OC)c1C/N=C(\NCCc1ccco1)NCC1CCCN1CC
• InChI: InChI=1S/C22H36N6O2/c1-5-20-19(21(29-4)27(3)26-20)16-25-22(23-12-11-18-10-8-14-30-18)24-15-17-9-7-13-28(17)6-2/h8,10,14,17H,5-7,9,11-13,15-16H2,1-4H3,(H2,23,24,25)
• InChIKey: ZVLHWRXIFIESSM-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 79.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.57
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine?

The IUPAC name of 2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine (CID 110052372) is 2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine.

What is the SMILES notation for 2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine?

The canonical SMILES for 2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine is CCc1nn(C)c(OC)c1C/N=C(\NCCc1ccco1)NCC1CCCN1CC.

What is the InChIKey of 2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine?

The InChIKey is ZVLHWRXIFIESSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O2/c1-5-20-19(21(29-4)27(3)26-20)16-25-22(23-12-11-18-10-8-14-30-18)24-15-17-9-7-13-28(17)6-2/h8,10,14,17H,5-7,9,11-13,15-16H2,1-4H3,(H2,23,24,25).

What are the key properties of 2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine?

2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine has a molecular weight of 416.57 g/mol, XLogP of 2.35, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine is sourced from PubChem (CID 110052372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).