2,2-dimethyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide

C₁₂H₂₁N₅O₃ — CID 106277719

About 2,2-dimethyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide

2,2-dimethyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide (PubChem CID 106277719) has the molecular formula C₁₂H₂₁N₅O₃ and a molecular weight of 283.33 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide.

Molecular Properties

• Compound Name: 2,2-dimethyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide
• PubChem CID: 106277719
• Molecular Formula: C₁₂H₂₁N₅O₃
• Molecular Weight: 283.33 g/mol
• Exact Mass: 283.16
• IUPAC Name: 2,2-dimethyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide
• SMILES: CCCc1nn(C)c(NCC(C)(C)C(N)=O)c1[N+](=O)[O-]
• InChI: InChI=1S/C12H21N5O3/c1-5-6-8-9(17(19)20)10(16(4)15-8)14-7-12(2,3)11(13)18/h14H,5-7H2,1-4H3,(H2,13,18)
• InChIKey: YVXRXVBZRNWLSE-UHFFFAOYSA-N
• XLogP: 1.20
• TPSA: 116.08 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	283.33
LogP ≤ 5	1.20
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 2,2-dimethyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide?

The IUPAC name of 2,2-dimethyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide (CID 106277719) is 2,2-dimethyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide.

What is the SMILES notation for 2,2-dimethyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide?

The canonical SMILES for 2,2-dimethyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide is CCCc1nn(C)c(NCC(C)(C)C(N)=O)c1[N+](=O)[O-].

What is the InChIKey of 2,2-dimethyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide?

The InChIKey is YVXRXVBZRNWLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-5-6-8-9(17(19)20)10(16(4)15-8)14-7-12(2,3)11(13)18/h14H,5-7H2,1-4H3,(H2,13,18).

What are the key properties of 2,2-dimethyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide?

2,2-dimethyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide has a molecular weight of 283.33 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide is sourced from PubChem (CID 106277719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 106277719 — identifiers, structure, computed properties (public domain)

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