N-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrazole-3-carboxamide;1-methyl-4-nitropyrazole-3-carboxylic acid

C15H21N7O8 — CID 160736234

About N-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrazole-3-carboxamide;1-methyl-4-nitropyrazole-3-carboxylic acid

N-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrazole-3-carboxamide;1-methyl-4-nitropyrazole-3-carboxylic acid (PubChem CID 160736234) has the molecular formula C15H21N7O8 and a molecular weight of 427.37 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrazole-3-carboxamide;1-methyl-4-nitropyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: N-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrazole-3-carboxamide;1-methyl-4-nitropyrazole-3-carboxylic acid
• PubChem CID: 160736234
• Molecular Formula: C15H21N7O8
• Molecular Weight: 427.37 g/mol
• Exact Mass: 427.15
• IUPAC Name: N-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrazole-3-carboxamide;1-methyl-4-nitropyrazole-3-carboxylic acid
• SMILES: CN(CC(C)(C)O)C(=O)c1nn(C)cc1[N+](=O)[O-].Cn1cc([N+](=O)[O-])c(C(=O)O)n1
• InChI: InChI=1S/C10H16N4O4.C5H5N3O4/c1-10(2,16)6-12(3)9(15)8-7(14(17)18)5-13(4)11-8;1-7-2-3(8(11)12)4(6-7)5(9)10/h5,16H,6H2,1-4H3;2H,1H3,(H,9,10)
• InChIKey: RUZIFPIASFBOJZ-UHFFFAOYSA-N
• XLogP: 0.20
• TPSA: 199.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.37
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 N-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrazole-3-carboxamide;1-methyl-4-nitropyrazole-3-carboxylic acid?

The IUPAC name of N-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrazole-3-carboxamide;1-methyl-4-nitropyrazole-3-carboxylic acid (CID 160736234) is N-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrazole-3-carboxamide;1-methyl-4-nitropyrazole-3-carboxylic acid.

What is the SMILES notation for N-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrazole-3-carboxamide;1-methyl-4-nitropyrazole-3-carboxylic acid?

The canonical SMILES for N-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrazole-3-carboxamide;1-methyl-4-nitropyrazole-3-carboxylic acid is CN(CC(C)(C)O)C(=O)c1nn(C)cc1[N+](=O)[O-].Cn1cc([N+](=O)[O-])c(C(=O)O)n1.

What is the InChIKey of N-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrazole-3-carboxamide;1-methyl-4-nitropyrazole-3-carboxylic acid?

The InChIKey is RUZIFPIASFBOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4.C5H5N3O4/c1-10(2,16)6-12(3)9(15)8-7(14(17)18)5-13(4)11-8;1-7-2-3(8(11)12)4(6-7)5(9)10/h5,16H,6H2,1-4H3;2H,1H3,(H,9,10).

What are the key properties of N-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrazole-3-carboxamide;1-methyl-4-nitropyrazole-3-carboxylic acid?

N-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrazole-3-carboxamide;1-methyl-4-nitropyrazole-3-carboxylic acid has a molecular weight of 427.37 g/mol, XLogP of 0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrazole-3-carboxamide;1-methyl-4-nitropyrazole-3-carboxylic acid is sourced from PubChem (CID 160736234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).