2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,4-dimethylpentane-1,2-diamine

C₁₃H₂₅N₅O₂ — CID 115310277

About 2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,4-dimethylpentane-1,2-diamine

2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,4-dimethylpentane-1,2-diamine (PubChem CID 115310277) has the molecular formula C₁₃H₂₅N₅O₂ and a molecular weight of 283.38 g/mol. Its IUPAC name is 2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,4-dimethylpentane-1,2-diamine.

Molecular Properties

• Compound Name: 2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,4-dimethylpentane-1,2-diamine
• PubChem CID: 115310277
• Molecular Formula: C₁₃H₂₅N₅O₂
• Molecular Weight: 283.38 g/mol
• Exact Mass: 283.20
• IUPAC Name: 2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,4-dimethylpentane-1,2-diamine
• SMILES: CCn1nc(C)c([N+](=O)[O-])c1NC(C)(CN)CC(C)C
• InChI: InChI=1S/C13H25N5O2/c1-6-17-12(11(18(19)20)10(4)16-17)15-13(5,8-14)7-9(2)3/h9,15H,6-8,14H2,1-5H3
• InChIKey: VOUMZJOBDIYPEG-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 99.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	283.38
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,4-dimethylpentane-1,2-diamine?

The IUPAC name of 2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,4-dimethylpentane-1,2-diamine (CID 115310277) is 2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,4-dimethylpentane-1,2-diamine.

What is the SMILES notation for 2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,4-dimethylpentane-1,2-diamine?

The canonical SMILES for 2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,4-dimethylpentane-1,2-diamine is CCn1nc(C)c([N+](=O)[O-])c1NC(C)(CN)CC(C)C.

What is the InChIKey of 2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,4-dimethylpentane-1,2-diamine?

The InChIKey is VOUMZJOBDIYPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5O2/c1-6-17-12(11(18(19)20)10(4)16-17)15-13(5,8-14)7-9(2)3/h9,15H,6-8,14H2,1-5H3.

What are the key properties of 2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,4-dimethylpentane-1,2-diamine?

2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,4-dimethylpentane-1,2-diamine has a molecular weight of 283.38 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,4-dimethylpentane-1,2-diamine is sourced from PubChem (CID 115310277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 115310277 — identifiers, structure, computed properties (public domain)

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