N-(5-ethylsulfonyl-2-hydroxyphenyl)-5-nitro-1H-pyrazole-3-carboxamide

C12H12N4O6S — CID 135803302

IUPACN-(5-ethylsulfonyl-2-hydroxyphenyl)-5-nitro-1H-pyrazole-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)c2cc([N+](=O)[O-])[nH]n2)c1
InChIInChI=1S/C12H12N4O6S/c1-2-23(21,22)7-3-4-10(17)8(5-7)13-12(18)9-6-11(15-14-9)16(19)20/h3-6,17H,2H2,1H3,(H,13,18)(H,14,15)
InChIKeyTYVXIPCRBJBKIJ-UHFFFAOYSA-N
MW340.32 g/mol
LogP1.07
Rot. Bonds5

About N-(5-ethylsulfonyl-2-hydroxyphenyl)-5-nitro-1H-pyrazole-3-carboxamide

N-(5-ethylsulfonyl-2-hydroxyphenyl)-5-nitro-1H-pyrazole-3-carboxamide (PubChem CID 135803302) has the molecular formula C12H12N4O6S and a molecular weight of 340.32 g/mol. Its IUPAC name is N-(5-ethylsulfonyl-2-hydroxyphenyl)-5-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(5-ethylsulfonyl-2-hydroxyphenyl)-5-nitro-1H-pyrazole-3-carboxamide
PubChem CID135803302
Molecular FormulaC12H12N4O6S
Molecular Weight340.32 g/mol
Exact Mass340.05
IUPAC NameN-(5-ethylsulfonyl-2-hydroxyphenyl)-5-nitro-1H-pyrazole-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)c2cc([N+](=O)[O-])[nH]n2)c1
InChIInChI=1S/C12H12N4O6S/c1-2-23(21,22)7-3-4-10(17)8(5-7)13-12(18)9-6-11(15-14-9)16(19)20/h3-6,17H,2H2,1H3,(H,13,18)(H,14,15)
InChIKeyTYVXIPCRBJBKIJ-UHFFFAOYSA-N
XLogP1.07
TPSA155.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-6-oxo-1H-pyridazine-3-carboxamide
CID 46523475
N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478569
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-methyl-3-nitrobenzamide
CID 108786368
N-(5-ethylsulfonyl-2-hydroxyphenyl)-1H-indazole-3-carboxamide
CID 31618688
N-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19509906
methyl N-(5-ethylsulfonyl-2-hydroxyphenyl)carbamate
CID 71211128
5,7-bis(difluoromethyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19449260
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705823
4-(dimethylamino)-N-(5-ethylsulfonyl-2-hydroxyphenyl)benzamide
CID 31618431
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-iodobenzamide
CID 78794976
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-methylpyrazole-3-carboxamide
CID 19475773
2,4-dichloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-5-fluorobenzamide
CID 51206951

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfonyl-2-hydroxyphenyl)-5-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of N-(5-ethylsulfonyl-2-hydroxyphenyl)-5-nitro-1H-pyrazole-3-carboxamide (CID 135803302) is N-(5-ethylsulfonyl-2-hydroxyphenyl)-5-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-(5-ethylsulfonyl-2-hydroxyphenyl)-5-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-(5-ethylsulfonyl-2-hydroxyphenyl)-5-nitro-1H-pyrazole-3-carboxamide is CCS(=O)(=O)c1ccc(O)c(NC(=O)c2cc([N+](=O)[O-])[nH]n2)c1.
What is the InChIKey of N-(5-ethylsulfonyl-2-hydroxyphenyl)-5-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is TYVXIPCRBJBKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O6S/c1-2-23(21,22)7-3-4-10(17)8(5-7)13-12(18)9-6-11(15-14-9)16(19)20/h3-6,17H,2H2,1H3,(H,13,18)(H,14,15).
What are the key properties of N-(5-ethylsulfonyl-2-hydroxyphenyl)-5-nitro-1H-pyrazole-3-carboxamide?
N-(5-ethylsulfonyl-2-hydroxyphenyl)-5-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 340.32 g/mol, XLogP of 1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfonyl-2-hydroxyphenyl)-5-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135803302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).