1-(2-methoxyethyl)-5-nitro-3-propylindazole;1-(2-methoxyethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole

C36H47N9O6 — CID 161304593

About 1-(2-methoxyethyl)-5-nitro-3-propylindazole;1-(2-methoxyethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole

1-(2-methoxyethyl)-5-nitro-3-propylindazole;1-(2-methoxyethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole (PubChem CID 161304593) has the molecular formula C36H47N9O6 and a molecular weight of 701.83 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-5-nitro-3-propylindazole;1-(2-methoxyethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole.

Molecular Properties

• Compound Name: 1-(2-methoxyethyl)-5-nitro-3-propylindazole;1-(2-methoxyethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole
• PubChem CID: 161304593
• Molecular Formula: C36H47N9O6
• Molecular Weight: 701.83 g/mol
• Exact Mass: 701.36
• IUPAC Name: 1-(2-methoxyethyl)-5-nitro-3-propylindazole;1-(2-methoxyethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole
• SMILES: CCCc1[nH]nc2ccc([N+](=O)[O-])cc12.CCCc1nn(CCOC)c2ccc(N)cc12.CCCc1nn(CCOC)c2ccc([N+](=O)[O-])cc12
• InChI: InChI=1S/C13H17N3O3.C13H19N3O.C10H11N3O2/c1-3-4-12-11-9-10(16(17)18)5-6-13(11)15(14-12)7-8-19-2;1-3-4-12-11-9-10(14)5-6-13(11)16(15-12)7-8-17-2;1-2-3-9-8-6-7(13(14)15)4-5-10(8)12-11-9/h5-6,9H,3-4,7-8H2,1-2H3;5-6,9H,3-4,7-8,14H2,1-2H3;4-6H,2-3H2,1H3,(H,11,12)
• InChIKey: VIBQNWLZLUFHJO-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 195.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	701.83
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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 1-(2-methoxyethyl)-5-nitro-3-propylindazole;1-(2-methoxyethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole?

The IUPAC name of 1-(2-methoxyethyl)-5-nitro-3-propylindazole;1-(2-methoxyethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole (CID 161304593) is 1-(2-methoxyethyl)-5-nitro-3-propylindazole;1-(2-methoxyethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole.

What is the SMILES notation for 1-(2-methoxyethyl)-5-nitro-3-propylindazole;1-(2-methoxyethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole?

The canonical SMILES for 1-(2-methoxyethyl)-5-nitro-3-propylindazole;1-(2-methoxyethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole is CCCc1[nH]nc2ccc([N+](=O)[O-])cc12.CCCc1nn(CCOC)c2ccc(N)cc12.CCCc1nn(CCOC)c2ccc([N+](=O)[O-])cc12.

What is the InChIKey of 1-(2-methoxyethyl)-5-nitro-3-propylindazole;1-(2-methoxyethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole?

The InChIKey is VIBQNWLZLUFHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3.C13H19N3O.C10H11N3O2/c1-3-4-12-11-9-10(16(17)18)5-6-13(11)15(14-12)7-8-19-2;1-3-4-12-11-9-10(14)5-6-13(11)16(15-12)7-8-17-2;1-2-3-9-8-6-7(13(14)15)4-5-10(8)12-11-9/h5-6,9H,3-4,7-8H2,1-2H3;5-6,9H,3-4,7-8,14H2,1-2H3;4-6H,2-3H2,1H3,(H,11,12).

What are the key properties of 1-(2-methoxyethyl)-5-nitro-3-propylindazole;1-(2-methoxyethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole?

1-(2-methoxyethyl)-5-nitro-3-propylindazole;1-(2-methoxyethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole has a molecular weight of 701.83 g/mol, XLogP of 7.18, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxyethyl)-5-nitro-3-propylindazole;1-(2-methoxyethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole is sourced from PubChem (CID 161304593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).