5-(benzenesulfonylmethyl)-1-methyl-4-nitropyrazole

C11H11N3O4S — CID 102396034

IUPAC5-(benzenesulfonylmethyl)-1-methyl-4-nitropyrazole
SMILESCn1ncc([N+](=O)[O-])c1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H11N3O4S/c1-13-11(10(7-12-13)14(15)16)8-19(17,18)9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyYBOGUONLUVFILP-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.30
Rot. Bonds4

About 5-(benzenesulfonylmethyl)-1-methyl-4-nitropyrazole

5-(benzenesulfonylmethyl)-1-methyl-4-nitropyrazole (PubChem CID 102396034) has the molecular formula C11H11N3O4S and a molecular weight of 281.29 g/mol. Its IUPAC name is 5-(benzenesulfonylmethyl)-1-methyl-4-nitropyrazole.

Molecular Properties

Compound Name5-(benzenesulfonylmethyl)-1-methyl-4-nitropyrazole
PubChem CID102396034
Molecular FormulaC11H11N3O4S
Molecular Weight281.29 g/mol
Exact Mass281.05
IUPAC Name5-(benzenesulfonylmethyl)-1-methyl-4-nitropyrazole
SMILESCn1ncc([N+](=O)[O-])c1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H11N3O4S/c1-13-11(10(7-12-13)14(15)16)8-19(17,18)9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyYBOGUONLUVFILP-UHFFFAOYSA-N
XLogP1.30
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

5-ethyl-1-methyl-4-nitropyrazole
CID 154882110
1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrazole-4-carboxylic acid
CID 116630442
1-methyl-5-(3-methylbutyl)-4-nitropyrazole
CID 153281711
1-[6-(benzenesulfonylmethyl)-5-nitro-2-pyridinyl]-4-methylpiperazine
CID 58934069
2-(benzenesulfonylmethyl)-1-chloro-3-nitrobenzene
CID 13256980
2-(benzenesulfonylmethyl)-1-bromo-3-nitrobenzene
CID 13256982
methyl 2-(1-methyl-4-nitropyrazol-5-yl)acetate
CID 86713803
4-(benzenesulfonylmethyl)-5-nitro-2H-benzotriazole
CID 14662230
1-[2-(benzenesulfonyl)ethyl]-5-nitropyrazole
CID 47477376
2-(benzenesulfonylmethyl)-4-chloro-1-nitrobenzene
CID 2324900
1-methyl-5-methylsulfonyl-4-nitropyrazole
CID 105457047
N-benzyl-1-methyl-4-nitropyrazole-5-carboxamide
CID 747520

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonylmethyl)-1-methyl-4-nitropyrazole?
The IUPAC name of 5-(benzenesulfonylmethyl)-1-methyl-4-nitropyrazole (CID 102396034) is 5-(benzenesulfonylmethyl)-1-methyl-4-nitropyrazole.
What is the SMILES notation for 5-(benzenesulfonylmethyl)-1-methyl-4-nitropyrazole?
The canonical SMILES for 5-(benzenesulfonylmethyl)-1-methyl-4-nitropyrazole is Cn1ncc([N+](=O)[O-])c1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 5-(benzenesulfonylmethyl)-1-methyl-4-nitropyrazole?
The InChIKey is YBOGUONLUVFILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4S/c1-13-11(10(7-12-13)14(15)16)8-19(17,18)9-5-3-2-4-6-9/h2-7H,8H2,1H3.
What are the key properties of 5-(benzenesulfonylmethyl)-1-methyl-4-nitropyrazole?
5-(benzenesulfonylmethyl)-1-methyl-4-nitropyrazole has a molecular weight of 281.29 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonylmethyl)-1-methyl-4-nitropyrazole is sourced from PubChem (CID 102396034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).