5-chloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazole

C15H9ClF10N2O2S — CID 86644454

IUPAC5-chloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazole
SMILESCc1cc(F)c(-n2nc(OC(F)(F)C(F)C(F)(F)F)cc2Cl)cc1S(=O)CC(F)(F)F
InChIInChI=1S/C15H9ClF10N2O2S/c1-6-2-7(17)8(3-9(6)31(29)5-13(19,20)21)28-10(16)4-11(27-28)30-15(25,26)12(18)14(22,23)24/h2-4,12H,5H2,1H3
InChIKeyQVKRMKUSBFJIDA-UHFFFAOYSA-N
MW506.75 g/mol
LogP5.52
Rot. Bonds6

About 5-chloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazole

5-chloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazole (PubChem CID 86644454) has the molecular formula C15H9ClF10N2O2S and a molecular weight of 506.75 g/mol. Its IUPAC name is 5-chloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazole.

Molecular Properties

Compound Name5-chloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazole
PubChem CID86644454
Molecular FormulaC15H9ClF10N2O2S
Molecular Weight506.75 g/mol
Exact Mass505.99
IUPAC Name5-chloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazole
SMILESCc1cc(F)c(-n2nc(OC(F)(F)C(F)C(F)(F)F)cc2Cl)cc1S(=O)CC(F)(F)F
InChIInChI=1S/C15H9ClF10N2O2S/c1-6-2-7(17)8(3-9(6)31(29)5-13(19,20)21)28-10(16)4-11(27-28)30-15(25,26)12(18)14(22,23)24/h2-4,12H,5H2,1H3
InChIKeyQVKRMKUSBFJIDA-UHFFFAOYSA-N
XLogP5.52
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.75
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-chloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)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-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazole?
The IUPAC name of 5-chloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazole (CID 86644454) is 5-chloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazole.
What is the SMILES notation for 5-chloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazole?
The canonical SMILES for 5-chloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazole is Cc1cc(F)c(-n2nc(OC(F)(F)C(F)C(F)(F)F)cc2Cl)cc1S(=O)CC(F)(F)F.
What is the InChIKey of 5-chloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazole?
The InChIKey is QVKRMKUSBFJIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF10N2O2S/c1-6-2-7(17)8(3-9(6)31(29)5-13(19,20)21)28-10(16)4-11(27-28)30-15(25,26)12(18)14(22,23)24/h2-4,12H,5H2,1H3.
What are the key properties of 5-chloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazole?
5-chloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazole has a molecular weight of 506.75 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazole is sourced from PubChem (CID 86644454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).