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

C20H32N6O — CID 111837531

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

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(6-propoxy-3-pyridinyl)methyl]guanidine (PubChem CID 111837531) has the molecular formula C20H32N6O and a molecular weight of 372.52 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(6-propoxy-3-pyridinyl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(6-propoxy-3-pyridinyl)methyl]guanidine
• PubChem CID: 111837531
• Molecular Formula: C20H32N6O
• Molecular Weight: 372.52 g/mol
• Exact Mass: 372.26
• IUPAC Name: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(6-propoxy-3-pyridinyl)methyl]guanidine
• SMILES: CCCOc1ccc(C/N=C(\NCC)NCCCn2nc(C)cc2C)cn1
• InChI: InChI=1S/C20H32N6O/c1-5-12-27-19-9-8-18(14-23-19)15-24-20(21-6-2)22-10-7-11-26-17(4)13-16(3)25-26/h8-9,13-14H,5-7,10-12,15H2,1-4H3,(H2,21,22,24)
• InChIKey: MFTXPVOBQBCMQH-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.52
LogP ≤ 5	2.83
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-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(6-propoxy-3-pyridinyl)methyl]guanidine?

The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(6-propoxy-3-pyridinyl)methyl]guanidine (CID 111837531) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(6-propoxy-3-pyridinyl)methyl]guanidine.

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

The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(6-propoxy-3-pyridinyl)methyl]guanidine is CCCOc1ccc(C/N=C(\NCC)NCCCn2nc(C)cc2C)cn1.

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

The InChIKey is MFTXPVOBQBCMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O/c1-5-12-27-19-9-8-18(14-23-19)15-24-20(21-6-2)22-10-7-11-26-17(4)13-16(3)25-26/h8-9,13-14H,5-7,10-12,15H2,1-4H3,(H2,21,22,24).

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

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(6-propoxy-3-pyridinyl)methyl]guanidine has a molecular weight of 372.52 g/mol, XLogP of 2.83, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(6-propoxy-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111837531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).