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

C15H21N7O8 — CID 160736234

IUPACN-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrazole-3-carboxamide;1-methyl-4-nitropyrazole-3-carboxylic acid
SMILESCN(CC(C)(C)O)C(=O)c1nn(C)cc1[N+](=O)[O-].Cn1cc([N+](=O)[O-])c(C(=O)O)n1
InChIInChI=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)
InChIKeyRUZIFPIASFBOJZ-UHFFFAOYSA-N
MW427.37 g/mol
LogP0.20
Rot. Bonds6

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 NameN-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrazole-3-carboxamide;1-methyl-4-nitropyrazole-3-carboxylic acid
PubChem CID160736234
Molecular FormulaC15H21N7O8
Molecular Weight427.37 g/mol
Exact Mass427.15
IUPAC NameN-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrazole-3-carboxamide;1-methyl-4-nitropyrazole-3-carboxylic acid
SMILESCN(CC(C)(C)O)C(=O)c1nn(C)cc1[N+](=O)[O-].Cn1cc([N+](=O)[O-])c(C(=O)O)n1
InChIInChI=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)
InChIKeyRUZIFPIASFBOJZ-UHFFFAOYSA-N
XLogP0.20
TPSA199.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.37
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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).