(4-chlorophenyl) 5-chloro-1,3-dimethylpyrazole-4-sulfonate

C11H10Cl2N2O3S — CID 2777132

IUPAC(4-chlorophenyl) 5-chloro-1,3-dimethylpyrazole-4-sulfonate
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C11H10Cl2N2O3S/c1-7-10(11(13)15(2)14-7)19(16,17)18-9-5-3-8(12)4-6-9/h3-6H,1-2H3
InChIKeyODSLIDLIKRIZGU-UHFFFAOYSA-N
MW321.19 g/mol
LogP2.80
Rot. Bonds3

About (4-chlorophenyl) 5-chloro-1,3-dimethylpyrazole-4-sulfonate

(4-chlorophenyl) 5-chloro-1,3-dimethylpyrazole-4-sulfonate (PubChem CID 2777132) has the molecular formula C11H10Cl2N2O3S and a molecular weight of 321.19 g/mol. Its IUPAC name is (4-chlorophenyl) 5-chloro-1,3-dimethylpyrazole-4-sulfonate.

Molecular Properties

Compound Name(4-chlorophenyl) 5-chloro-1,3-dimethylpyrazole-4-sulfonate
PubChem CID2777132
Molecular FormulaC11H10Cl2N2O3S
Molecular Weight321.19 g/mol
Exact Mass319.98
IUPAC Name(4-chlorophenyl) 5-chloro-1,3-dimethylpyrazole-4-sulfonate
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C11H10Cl2N2O3S/c1-7-10(11(13)15(2)14-7)19(16,17)18-9-5-3-8(12)4-6-9/h3-6H,1-2H3
InChIKeyODSLIDLIKRIZGU-UHFFFAOYSA-N
XLogP2.80
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.19
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4-chlorophenyl) 5-chloro-1,3-dimethylpyrazole-4-sulfonate 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 (4-chlorophenyl) 5-chloro-1,3-dimethylpyrazole-4-sulfonate?
The IUPAC name of (4-chlorophenyl) 5-chloro-1,3-dimethylpyrazole-4-sulfonate (CID 2777132) is (4-chlorophenyl) 5-chloro-1,3-dimethylpyrazole-4-sulfonate.
What is the SMILES notation for (4-chlorophenyl) 5-chloro-1,3-dimethylpyrazole-4-sulfonate?
The canonical SMILES for (4-chlorophenyl) 5-chloro-1,3-dimethylpyrazole-4-sulfonate is Cc1nn(C)c(Cl)c1S(=O)(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl) 5-chloro-1,3-dimethylpyrazole-4-sulfonate?
The InChIKey is ODSLIDLIKRIZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2O3S/c1-7-10(11(13)15(2)14-7)19(16,17)18-9-5-3-8(12)4-6-9/h3-6H,1-2H3.
What are the key properties of (4-chlorophenyl) 5-chloro-1,3-dimethylpyrazole-4-sulfonate?
(4-chlorophenyl) 5-chloro-1,3-dimethylpyrazole-4-sulfonate has a molecular weight of 321.19 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 5-chloro-1,3-dimethylpyrazole-4-sulfonate is sourced from PubChem (CID 2777132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).