2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine

C19H29N7O2 — CID 111279145

About 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine

2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine (PubChem CID 111279145) has the molecular formula C19H29N7O2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine
• PubChem CID: 111279145
• Molecular Formula: C19H29N7O2
• Molecular Weight: 387.49 g/mol
• Exact Mass: 387.24
• IUPAC Name: 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine
• SMILES: CCN/C(=N\CCCn1nc(C)cc1C)NCCNc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C19H29N7O2/c1-4-20-19(22-10-5-13-25-16(3)14-15(2)24-25)23-12-11-21-17-6-8-18(9-7-17)26(27)28/h6-9,14,21H,4-5,10-13H2,1-3H3,(H2,20,22,23)
• InChIKey: OYUROEYUTXQZHU-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 109.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.49
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine?

The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine (CID 111279145) is 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine.

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

The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine is CCN/C(=N\CCCn1nc(C)cc1C)NCCNc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is OYUROEYUTXQZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O2/c1-4-20-19(22-10-5-13-25-16(3)14-15(2)24-25)23-12-11-21-17-6-8-18(9-7-17)26(27)28/h6-9,14,21H,4-5,10-13H2,1-3H3,(H2,20,22,23).

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

2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine has a molecular weight of 387.49 g/mol, XLogP of 2.47, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine is sourced from PubChem (CID 111279145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).