5-chloro-1,3-dimethyl-4-(3,3,4,4-tetrafluorobutylsulfonyl)pyrazole

C9H11ClF4N2O2S — CID 167926280

IUPAC5-chloro-1,3-dimethyl-4-(3,3,4,4-tetrafluorobutylsulfonyl)pyrazole
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)CCC(F)(F)C(F)F
InChIInChI=1S/C9H11ClF4N2O2S/c1-5-6(7(10)16(2)15-5)19(17,18)4-3-9(13,14)8(11)12/h8H,3-4H2,1-2H3
InChIKeyZDJYXBUJVUJKOX-UHFFFAOYSA-N
MW322.71 g/mol
LogP2.45
Rot. Bonds5

About 5-chloro-1,3-dimethyl-4-(3,3,4,4-tetrafluorobutylsulfonyl)pyrazole

5-chloro-1,3-dimethyl-4-(3,3,4,4-tetrafluorobutylsulfonyl)pyrazole (PubChem CID 167926280) has the molecular formula C9H11ClF4N2O2S and a molecular weight of 322.71 g/mol. Its IUPAC name is 5-chloro-1,3-dimethyl-4-(3,3,4,4-tetrafluorobutylsulfonyl)pyrazole.

Molecular Properties

Compound Name5-chloro-1,3-dimethyl-4-(3,3,4,4-tetrafluorobutylsulfonyl)pyrazole
PubChem CID167926280
Molecular FormulaC9H11ClF4N2O2S
Molecular Weight322.71 g/mol
Exact Mass322.02
IUPAC Name5-chloro-1,3-dimethyl-4-(3,3,4,4-tetrafluorobutylsulfonyl)pyrazole
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)CCC(F)(F)C(F)F
InChIInChI=1S/C9H11ClF4N2O2S/c1-5-6(7(10)16(2)15-5)19(17,18)4-3-9(13,14)8(11)12/h8H,3-4H2,1-2H3
InChIKeyZDJYXBUJVUJKOX-UHFFFAOYSA-N
XLogP2.45
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.71
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-chloro-1,3-dimethyl-4-(3,3,4,4-tetrafluorobutylsulfonyl)pyrazole 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 5-chloro-1,3-dimethyl-4-(3,3,4,4-tetrafluorobutylsulfonyl)pyrazole?
The IUPAC name of 5-chloro-1,3-dimethyl-4-(3,3,4,4-tetrafluorobutylsulfonyl)pyrazole (CID 167926280) is 5-chloro-1,3-dimethyl-4-(3,3,4,4-tetrafluorobutylsulfonyl)pyrazole.
What is the SMILES notation for 5-chloro-1,3-dimethyl-4-(3,3,4,4-tetrafluorobutylsulfonyl)pyrazole?
The canonical SMILES for 5-chloro-1,3-dimethyl-4-(3,3,4,4-tetrafluorobutylsulfonyl)pyrazole is Cc1nn(C)c(Cl)c1S(=O)(=O)CCC(F)(F)C(F)F.
What is the InChIKey of 5-chloro-1,3-dimethyl-4-(3,3,4,4-tetrafluorobutylsulfonyl)pyrazole?
The InChIKey is ZDJYXBUJVUJKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF4N2O2S/c1-5-6(7(10)16(2)15-5)19(17,18)4-3-9(13,14)8(11)12/h8H,3-4H2,1-2H3.
What are the key properties of 5-chloro-1,3-dimethyl-4-(3,3,4,4-tetrafluorobutylsulfonyl)pyrazole?
5-chloro-1,3-dimethyl-4-(3,3,4,4-tetrafluorobutylsulfonyl)pyrazole has a molecular weight of 322.71 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,3-dimethyl-4-(3,3,4,4-tetrafluorobutylsulfonyl)pyrazole is sourced from PubChem (CID 167926280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).