4-(3,5-dimethylpyrazol-1-yl)-3-nitrobenzenesulfonamide

C11H12N4O4S — CID 3828926

IUPAC4-(3,5-dimethylpyrazol-1-yl)-3-nitrobenzenesulfonamide
SMILESCc1cc(C)n(-c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])n1
InChIInChI=1S/C11H12N4O4S/c1-7-5-8(2)14(13-7)10-4-3-9(20(12,18)19)6-11(10)15(16)17/h3-6H,1-2H3,(H2,12,18,19)
InChIKeyGGDDDOAXRPZXTE-UHFFFAOYSA-N
MW296.31 g/mol
LogP1.04
Rot. Bonds3

About 4-(3,5-dimethylpyrazol-1-yl)-3-nitrobenzenesulfonamide

4-(3,5-dimethylpyrazol-1-yl)-3-nitrobenzenesulfonamide (PubChem CID 3828926) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)-3-nitrobenzenesulfonamide
PubChem CID3828926
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)-3-nitrobenzenesulfonamide
SMILESCc1cc(C)n(-c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])n1
InChIInChI=1S/C11H12N4O4S/c1-7-5-8(2)14(13-7)10-4-3-9(20(12,18)19)6-11(10)15(16)17/h3-6H,1-2H3,(H2,12,18,19)
InChIKeyGGDDDOAXRPZXTE-UHFFFAOYSA-N
XLogP1.04
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 51.04
H-Bond Donors ≤ 51
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 4-(3,5-dimethylpyrazol-1-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-3-nitrobenzenesulfonamide (CID 3828926) is 4-(3,5-dimethylpyrazol-1-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)-3-nitrobenzenesulfonamide is Cc1cc(C)n(-c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])n1.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)-3-nitrobenzenesulfonamide?
The InChIKey is GGDDDOAXRPZXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c1-7-5-8(2)14(13-7)10-4-3-9(20(12,18)19)6-11(10)15(16)17/h3-6H,1-2H3,(H2,12,18,19).
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)-3-nitrobenzenesulfonamide?
4-(3,5-dimethylpyrazol-1-yl)-3-nitrobenzenesulfonamide has a molecular weight of 296.31 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpyrazol-1-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 3828926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).