N,N-dimethyl-3-(1-methylpyrazol-4-yl)-5-nitrobenzenesulfonamide

C12H14N4O4S — CID 172630021

IUPACN,N-dimethyl-3-(1-methylpyrazol-4-yl)-5-nitrobenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cc(-c2cnn(C)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O4S/c1-14(2)21(19,20)12-5-9(4-11(6-12)16(17)18)10-7-13-15(3)8-10/h4-8H,1-3H3
InChIKeyXZZIUBMOFSVHGG-UHFFFAOYSA-N
MW310.34 g/mol
LogP1.25
Rot. Bonds4

About N,N-dimethyl-3-(1-methylpyrazol-4-yl)-5-nitrobenzenesulfonamide

N,N-dimethyl-3-(1-methylpyrazol-4-yl)-5-nitrobenzenesulfonamide (PubChem CID 172630021) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is N,N-dimethyl-3-(1-methylpyrazol-4-yl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-(1-methylpyrazol-4-yl)-5-nitrobenzenesulfonamide
PubChem CID172630021
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC NameN,N-dimethyl-3-(1-methylpyrazol-4-yl)-5-nitrobenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cc(-c2cnn(C)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O4S/c1-14(2)21(19,20)12-5-9(4-11(6-12)16(17)18)10-7-13-15(3)8-10/h4-8H,1-3H3
InChIKeyXZZIUBMOFSVHGG-UHFFFAOYSA-N
XLogP1.25
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 51.25
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'}

Analyze N,N-dimethyl-3-(1-methylpyrazol-4-yl)-5-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(1-methylpyrazol-4-yl)-5-nitrobenzenesulfonamide?
The IUPAC name of N,N-dimethyl-3-(1-methylpyrazol-4-yl)-5-nitrobenzenesulfonamide (CID 172630021) is N,N-dimethyl-3-(1-methylpyrazol-4-yl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-3-(1-methylpyrazol-4-yl)-5-nitrobenzenesulfonamide?
The canonical SMILES for N,N-dimethyl-3-(1-methylpyrazol-4-yl)-5-nitrobenzenesulfonamide is CN(C)S(=O)(=O)c1cc(-c2cnn(C)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of N,N-dimethyl-3-(1-methylpyrazol-4-yl)-5-nitrobenzenesulfonamide?
The InChIKey is XZZIUBMOFSVHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-14(2)21(19,20)12-5-9(4-11(6-12)16(17)18)10-7-13-15(3)8-10/h4-8H,1-3H3.
What are the key properties of N,N-dimethyl-3-(1-methylpyrazol-4-yl)-5-nitrobenzenesulfonamide?
N,N-dimethyl-3-(1-methylpyrazol-4-yl)-5-nitrobenzenesulfonamide has a molecular weight of 310.34 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(1-methylpyrazol-4-yl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 172630021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).