1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine

C21H30N6O — CID 111279563

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (PubChem CID 111279563) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

• Compound Name: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
• PubChem CID: 111279563
• Molecular Formula: C21H30N6O
• Molecular Weight: 382.51 g/mol
• Exact Mass: 382.25
• IUPAC Name: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
• SMILES: C/N=C(\NCCCn1nc(C)cc1C)NCc1ccc(N2CCCC2=O)cc1
• InChI: InChI=1S/C21H30N6O/c1-16-14-17(2)27(25-16)13-5-11-23-21(22-3)24-15-18-7-9-19(10-8-18)26-12-4-6-20(26)28/h7-10,14H,4-6,11-13,15H2,1-3H3,(H2,22,23,24)
• InChIKey: DCGUZEKUORUXNK-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 74.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.51
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?

The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (CID 111279563) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.

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

The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is C/N=C(\NCCCn1nc(C)cc1C)NCc1ccc(N2CCCC2=O)cc1.

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

The InChIKey is DCGUZEKUORUXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O/c1-16-14-17(2)27(25-16)13-5-11-23-21(22-3)24-15-18-7-9-19(10-8-18)26-12-4-6-20(26)28/h7-10,14H,4-6,11-13,15H2,1-3H3,(H2,22,23,24).

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

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine has a molecular weight of 382.51 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111279563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).