N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide

C14H16N4O6S — CID 19522376

IUPACN-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)Cn2cc([N+](=O)[O-])c(C)n2)c1
InChIInChI=1S/C14H16N4O6S/c1-3-25(23,24)10-4-5-13(19)11(6-10)15-14(20)8-17-7-12(18(21)22)9(2)16-17/h4-7,19H,3,8H2,1-2H3,(H,15,20)
InChIKeyYZQKASKXUKRAAW-UHFFFAOYSA-N
MW368.37 g/mol
LogP1.24
Rot. Bonds6

About N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide

N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 19522376) has the molecular formula C14H16N4O6S and a molecular weight of 368.37 g/mol. Its IUPAC name is N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
PubChem CID19522376
Molecular FormulaC14H16N4O6S
Molecular Weight368.37 g/mol
Exact Mass368.08
IUPAC NameN-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)Cn2cc([N+](=O)[O-])c(C)n2)c1
InChIInChI=1S/C14H16N4O6S/c1-3-25(23,24)10-4-5-13(19)11(6-10)15-14(20)8-17-7-12(18(21)22)9(2)16-17/h4-7,19H,3,8H2,1-2H3,(H,15,20)
InChIKeyYZQKASKXUKRAAW-UHFFFAOYSA-N
XLogP1.24
TPSA144.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 51.24
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-(tetrazol-1-yl)acetamide
CID 681601
N-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522139
N-(2-chloro-5-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522188
N-(4-methoxy-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522119
N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478569
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(methylamino)acetamide
CID 120703363
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-methyl-3-nitrobenzamide
CID 108786368
2-(4-bromo-5-methylpyrazol-1-yl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)acetamide
CID 19517975
N-[2-(difluoromethoxy)-5-methylphenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522251
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide
CID 19551831
N-(5-ethylsulfonyl-2-hydroxyphenyl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803302
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060509

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide (CID 19522376) is N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide is CCS(=O)(=O)c1ccc(O)c(NC(=O)Cn2cc([N+](=O)[O-])c(C)n2)c1.
What is the InChIKey of N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is YZQKASKXUKRAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O6S/c1-3-25(23,24)10-4-5-13(19)11(6-10)15-14(20)8-17-7-12(18(21)22)9(2)16-17/h4-7,19H,3,8H2,1-2H3,(H,15,20).
What are the key properties of N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide?
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 368.37 g/mol, XLogP of 1.24, 6 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)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19522376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).