[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chloro-4-fluorobenzenesulfonate

C11H7ClF4N2O3S — CID 12056627

IUPAC[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chloro-4-fluorobenzenesulfonate
SMILESCn1nc(C(F)(F)F)cc1OS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C11H7ClF4N2O3S/c1-18-10(5-9(17-18)11(14,15)16)21-22(19,20)8-3-2-6(13)4-7(8)12/h2-5H,1H3
InChIKeyBAZVCXNRVCDYKZ-UHFFFAOYSA-N
MW358.70 g/mol
LogP3.00
Rot. Bonds3

About [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chloro-4-fluorobenzenesulfonate

[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chloro-4-fluorobenzenesulfonate (PubChem CID 12056627) has the molecular formula C11H7ClF4N2O3S and a molecular weight of 358.70 g/mol. Its IUPAC name is [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chloro-4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chloro-4-fluorobenzenesulfonate
PubChem CID12056627
Molecular FormulaC11H7ClF4N2O3S
Molecular Weight358.70 g/mol
Exact Mass357.98
IUPAC Name[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chloro-4-fluorobenzenesulfonate
SMILESCn1nc(C(F)(F)F)cc1OS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C11H7ClF4N2O3S/c1-18-10(5-9(17-18)11(14,15)16)21-22(19,20)8-3-2-6(13)4-7(8)12/h2-5H,1H3
InChIKeyBAZVCXNRVCDYKZ-UHFFFAOYSA-N
XLogP3.00
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.70
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chloro-4-fluorobenzenesulfonate 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 [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chloro-4-fluorobenzenesulfonate?
The IUPAC name of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chloro-4-fluorobenzenesulfonate (CID 12056627) is [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chloro-4-fluorobenzenesulfonate.
What is the SMILES notation for [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chloro-4-fluorobenzenesulfonate?
The canonical SMILES for [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chloro-4-fluorobenzenesulfonate is Cn1nc(C(F)(F)F)cc1OS(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chloro-4-fluorobenzenesulfonate?
The InChIKey is BAZVCXNRVCDYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF4N2O3S/c1-18-10(5-9(17-18)11(14,15)16)21-22(19,20)8-3-2-6(13)4-7(8)12/h2-5H,1H3.
What are the key properties of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chloro-4-fluorobenzenesulfonate?
[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chloro-4-fluorobenzenesulfonate has a molecular weight of 358.70 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chloro-4-fluorobenzenesulfonate is sourced from PubChem (CID 12056627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).