4-(4-chlorophenyl)-1-ethyl-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole

C20H16ClF5N2O2S — CID 19355425

IUPAC4-(4-chlorophenyl)-1-ethyl-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole
SMILESCCn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)c1C(F)(F)C(F)(F)F
InChIInChI=1S/C20H16ClF5N2O2S/c1-3-28-18(19(22,23)20(24,25)26)16(12-4-8-14(21)9-5-12)17(27-28)13-6-10-15(11-7-13)31(2,29)30/h4-11H,3H2,1-2H3
InChIKeyKUEKVZPOTOEDSA-UHFFFAOYSA-N
MW478.87 g/mol
LogP5.95
Rot. Bonds5

About 4-(4-chlorophenyl)-1-ethyl-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole

4-(4-chlorophenyl)-1-ethyl-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole (PubChem CID 19355425) has the molecular formula C20H16ClF5N2O2S and a molecular weight of 478.87 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-ethyl-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-ethyl-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole
PubChem CID19355425
Molecular FormulaC20H16ClF5N2O2S
Molecular Weight478.87 g/mol
Exact Mass478.05
IUPAC Name4-(4-chlorophenyl)-1-ethyl-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole
SMILESCCn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)c1C(F)(F)C(F)(F)F
InChIInChI=1S/C20H16ClF5N2O2S/c1-3-28-18(19(22,23)20(24,25)26)16(12-4-8-14(21)9-5-12)17(27-28)13-6-10-15(11-7-13)31(2,29)30/h4-11H,3H2,1-2H3
InChIKeyKUEKVZPOTOEDSA-UHFFFAOYSA-N
XLogP5.95
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.87
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-chlorophenyl)-1-ethyl-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)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 4-(4-chlorophenyl)-1-ethyl-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole?
The IUPAC name of 4-(4-chlorophenyl)-1-ethyl-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole (CID 19355425) is 4-(4-chlorophenyl)-1-ethyl-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole.
What is the SMILES notation for 4-(4-chlorophenyl)-1-ethyl-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole?
The canonical SMILES for 4-(4-chlorophenyl)-1-ethyl-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole is CCn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)c1C(F)(F)C(F)(F)F.
What is the InChIKey of 4-(4-chlorophenyl)-1-ethyl-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole?
The InChIKey is KUEKVZPOTOEDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF5N2O2S/c1-3-28-18(19(22,23)20(24,25)26)16(12-4-8-14(21)9-5-12)17(27-28)13-6-10-15(11-7-13)31(2,29)30/h4-11H,3H2,1-2H3.
What are the key properties of 4-(4-chlorophenyl)-1-ethyl-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole?
4-(4-chlorophenyl)-1-ethyl-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole has a molecular weight of 478.87 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-ethyl-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole is sourced from PubChem (CID 19355425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).