1-ethyl-N-(2-hydroxy-4-nitrophenyl)-4-nitropyrazole-5-carboxamide

C12H11N5O6 — CID 19476589

IUPAC1-ethyl-N-(2-hydroxy-4-nitrophenyl)-4-nitropyrazole-5-carboxamide
SMILESCCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C12H11N5O6/c1-2-15-11(9(6-13-15)17(22)23)12(19)14-8-4-3-7(16(20)21)5-10(8)18/h3-6,18H,2H2,1H3,(H,14,19)
InChIKeyAQLMAEDHUVQRBO-UHFFFAOYSA-N
MW321.25 g/mol
LogP1.68
Rot. Bonds5

About 1-ethyl-N-(2-hydroxy-4-nitrophenyl)-4-nitropyrazole-5-carboxamide

1-ethyl-N-(2-hydroxy-4-nitrophenyl)-4-nitropyrazole-5-carboxamide (PubChem CID 19476589) has the molecular formula C12H11N5O6 and a molecular weight of 321.25 g/mol. Its IUPAC name is 1-ethyl-N-(2-hydroxy-4-nitrophenyl)-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(2-hydroxy-4-nitrophenyl)-4-nitropyrazole-5-carboxamide
PubChem CID19476589
Molecular FormulaC12H11N5O6
Molecular Weight321.25 g/mol
Exact Mass321.07
IUPAC Name1-ethyl-N-(2-hydroxy-4-nitrophenyl)-4-nitropyrazole-5-carboxamide
SMILESCCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C12H11N5O6/c1-2-15-11(9(6-13-15)17(22)23)12(19)14-8-4-3-7(16(20)21)5-10(8)18/h3-6,18H,2H2,1H3,(H,14,19)
InChIKeyAQLMAEDHUVQRBO-UHFFFAOYSA-N
XLogP1.68
TPSA153.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(2-hydroxy-4-nitrophenyl)-1-methylpyrazole-5-carboxamide
CID 19476028
4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methylpyrazole-5-carboxamide
CID 19475245
N-(5-bromoquinolin-8-yl)-1-ethyl-4-nitropyrazole-5-carboxamide
CID 19476311
N-(2-cyano-4-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478539
1-ethyl-N-(2-hydroxy-4-nitrophenyl)-3-methylpyrazole-4-carboxamide
CID 19474478
2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-hydroxy-4-nitrophenyl)quinoline-4-carboxamide
CID 19512305
N-(2-hydroxy-4-nitrophenyl)-1,5-dimethylpyrazole-4-carboxamide
CID 19474180
N-(2-cyano-4-nitrophenyl)-1-ethyl-5-methylpyrazole-4-carboxamide
CID 19280913
1-ethyl-N-(2-methylpropyl)-4-nitropyrazole-5-carboxamide
CID 19476369
N-(1-ethyl-5-methylpyrazol-4-yl)-4-nitrobenzamide
CID 4865654
4-bromo-N-(2-hydroxy-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide
CID 19480601
methyl 2-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]acetate
CID 19476462

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(2-hydroxy-4-nitrophenyl)-4-nitropyrazole-5-carboxamide?
The IUPAC name of 1-ethyl-N-(2-hydroxy-4-nitrophenyl)-4-nitropyrazole-5-carboxamide (CID 19476589) is 1-ethyl-N-(2-hydroxy-4-nitrophenyl)-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-(2-hydroxy-4-nitrophenyl)-4-nitropyrazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-(2-hydroxy-4-nitrophenyl)-4-nitropyrazole-5-carboxamide is CCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc([N+](=O)[O-])cc1O.
What is the InChIKey of 1-ethyl-N-(2-hydroxy-4-nitrophenyl)-4-nitropyrazole-5-carboxamide?
The InChIKey is AQLMAEDHUVQRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O6/c1-2-15-11(9(6-13-15)17(22)23)12(19)14-8-4-3-7(16(20)21)5-10(8)18/h3-6,18H,2H2,1H3,(H,14,19).
What are the key properties of 1-ethyl-N-(2-hydroxy-4-nitrophenyl)-4-nitropyrazole-5-carboxamide?
1-ethyl-N-(2-hydroxy-4-nitrophenyl)-4-nitropyrazole-5-carboxamide has a molecular weight of 321.25 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(2-hydroxy-4-nitrophenyl)-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 19476589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).