1-(3,4-dimethoxyphenyl)sulfonyl-4-nitropyrazole

C11H11N3O6S — CID 778404

IUPAC1-(3,4-dimethoxyphenyl)sulfonyl-4-nitropyrazole
SMILESCOc1ccc(S(=O)(=O)n2cc([N+](=O)[O-])cn2)cc1OC
InChIInChI=1S/C11H11N3O6S/c1-19-10-4-3-9(5-11(10)20-2)21(17,18)13-7-8(6-12-13)14(15)16/h3-7H,1-2H3
InChIKeyULJKCHVRTUQTFE-UHFFFAOYSA-N
MW313.29 g/mol
LogP1.05
Rot. Bonds5

About 1-(3,4-dimethoxyphenyl)sulfonyl-4-nitropyrazole

1-(3,4-dimethoxyphenyl)sulfonyl-4-nitropyrazole (PubChem CID 778404) has the molecular formula C11H11N3O6S and a molecular weight of 313.29 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)sulfonyl-4-nitropyrazole.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)sulfonyl-4-nitropyrazole
PubChem CID778404
Molecular FormulaC11H11N3O6S
Molecular Weight313.29 g/mol
Exact Mass313.04
IUPAC Name1-(3,4-dimethoxyphenyl)sulfonyl-4-nitropyrazole
SMILESCOc1ccc(S(=O)(=O)n2cc([N+](=O)[O-])cn2)cc1OC
InChIInChI=1S/C11H11N3O6S/c1-19-10-4-3-9(5-11(10)20-2)21(17,18)13-7-8(6-12-13)14(15)16/h3-7H,1-2H3
InChIKeyULJKCHVRTUQTFE-UHFFFAOYSA-N
XLogP1.05
TPSA113.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(3,4-dimethoxyphenyl)sulfonyl-4-nitropyrazole?
The IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonyl-4-nitropyrazole (CID 778404) is 1-(3,4-dimethoxyphenyl)sulfonyl-4-nitropyrazole.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)sulfonyl-4-nitropyrazole?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)sulfonyl-4-nitropyrazole is COc1ccc(S(=O)(=O)n2cc([N+](=O)[O-])cn2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)sulfonyl-4-nitropyrazole?
The InChIKey is ULJKCHVRTUQTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O6S/c1-19-10-4-3-9(5-11(10)20-2)21(17,18)13-7-8(6-12-13)14(15)16/h3-7H,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)sulfonyl-4-nitropyrazole?
1-(3,4-dimethoxyphenyl)sulfonyl-4-nitropyrazole has a molecular weight of 313.29 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)sulfonyl-4-nitropyrazole is sourced from PubChem (CID 778404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).