1-[2-(benzenesulfonyl)ethyl]-5-nitropyrazole

C11H11N3O4S — CID 47477376

IUPAC1-[2-(benzenesulfonyl)ethyl]-5-nitropyrazole
SMILESO=[N+]([O-])c1ccnn1CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H11N3O4S/c15-14(16)11-6-7-12-13(11)8-9-19(17,18)10-4-2-1-3-5-10/h1-7H,8-9H2
InChIKeyKIENVSPEAYBXED-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.27
Rot. Bonds5

About 1-[2-(benzenesulfonyl)ethyl]-5-nitropyrazole

1-[2-(benzenesulfonyl)ethyl]-5-nitropyrazole (PubChem CID 47477376) has the molecular formula C11H11N3O4S and a molecular weight of 281.29 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)ethyl]-5-nitropyrazole.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)ethyl]-5-nitropyrazole
PubChem CID47477376
Molecular FormulaC11H11N3O4S
Molecular Weight281.29 g/mol
Exact Mass281.05
IUPAC Name1-[2-(benzenesulfonyl)ethyl]-5-nitropyrazole
SMILESO=[N+]([O-])c1ccnn1CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H11N3O4S/c15-14(16)11-6-7-12-13(11)8-9-19(17,18)10-4-2-1-3-5-10/h1-7H,8-9H2
InChIKeyKIENVSPEAYBXED-UHFFFAOYSA-N
XLogP1.27
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.27
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-5-nitropyrazole?
The IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-5-nitropyrazole (CID 47477376) is 1-[2-(benzenesulfonyl)ethyl]-5-nitropyrazole.
What is the SMILES notation for 1-[2-(benzenesulfonyl)ethyl]-5-nitropyrazole?
The canonical SMILES for 1-[2-(benzenesulfonyl)ethyl]-5-nitropyrazole is O=[N+]([O-])c1ccnn1CCS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[2-(benzenesulfonyl)ethyl]-5-nitropyrazole?
The InChIKey is KIENVSPEAYBXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4S/c15-14(16)11-6-7-12-13(11)8-9-19(17,18)10-4-2-1-3-5-10/h1-7H,8-9H2.
What are the key properties of 1-[2-(benzenesulfonyl)ethyl]-5-nitropyrazole?
1-[2-(benzenesulfonyl)ethyl]-5-nitropyrazole has a molecular weight of 281.29 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)ethyl]-5-nitropyrazole is sourced from PubChem (CID 47477376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).