N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide

C13H14N4O6S — CID 19478569

IUPACN-(5-ethylsulfonyl-2-hydroxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)c2c([N+](=O)[O-])cnn2C)c1
InChIInChI=1S/C13H14N4O6S/c1-3-24(22,23)8-4-5-11(18)9(6-8)15-13(19)12-10(17(20)21)7-14-16(12)2/h4-7,18H,3H2,1-2H3,(H,15,19)
InChIKeySVLZDPZEUWVJRH-UHFFFAOYSA-N
MW354.34 g/mol
LogP1.08
Rot. Bonds5

About N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide

N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 19478569) has the molecular formula C13H14N4O6S and a molecular weight of 354.34 g/mol. Its IUPAC name is N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(5-ethylsulfonyl-2-hydroxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
PubChem CID19478569
Molecular FormulaC13H14N4O6S
Molecular Weight354.34 g/mol
Exact Mass354.06
IUPAC NameN-(5-ethylsulfonyl-2-hydroxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)c2c([N+](=O)[O-])cnn2C)c1
InChIInChI=1S/C13H14N4O6S/c1-3-24(22,23)8-4-5-11(18)9(6-8)15-13(19)12-10(17(20)21)7-14-16(12)2/h4-7,18H,3H2,1-2H3,(H,15,19)
InChIKeySVLZDPZEUWVJRH-UHFFFAOYSA-N
XLogP1.08
TPSA144.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 51.08
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

N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-methylpyrazole-3-carboxamide
CID 19475773
1-methyl-4-nitro-N-(2-nitrophenyl)pyrazole-5-carboxamide
CID 19478431
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-methyl-3-nitrobenzamide
CID 108786368
4-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1,3-dimethylpyrazole-5-carboxamide
CID 19477146
N-(4-chloro-2-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478348
N-(5-ethylsulfonyl-2-hydroxyphenyl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803302
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522376
N-(4-ethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478340
4-bromo-N-(2-hydroxy-5-nitrophenyl)-1-methylpyrazole-5-carboxamide
CID 19475244
N-(2-cyano-4-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478539
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide
CID 19551831
N-(5-ethylsulfonyl-2-hydroxyphenyl)-6-oxo-1H-pyridazine-3-carboxamide
CID 46523475

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide (CID 19478569) is N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide is CCS(=O)(=O)c1ccc(O)c(NC(=O)c2c([N+](=O)[O-])cnn2C)c1.
What is the InChIKey of N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is SVLZDPZEUWVJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O6S/c1-3-24(22,23)8-4-5-11(18)9(6-8)15-13(19)12-10(17(20)21)7-14-16(12)2/h4-7,18H,3H2,1-2H3,(H,15,19).
What are the key properties of N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide has a molecular weight of 354.34 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 19478569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).