6-chloro-3-(trifluoromethylsulfanyl)-1-tritylpyrazolo[4,3-c]pyridine

C26H17ClF3N3S — CID 118271805

IUPAC6-chloro-3-(trifluoromethylsulfanyl)-1-tritylpyrazolo[4,3-c]pyridine
SMILESFC(F)(F)Sc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(Cl)ncc12
InChIInChI=1S/C26H17ClF3N3S/c27-23-16-22-21(17-31-23)24(34-26(28,29)30)32-33(22)25(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H
InChIKeyUZRCCKOTXPUTMV-UHFFFAOYSA-N
MW495.96 g/mol
LogP7.54
Rot. Bonds5

About 6-chloro-3-(trifluoromethylsulfanyl)-1-tritylpyrazolo[4,3-c]pyridine

6-chloro-3-(trifluoromethylsulfanyl)-1-tritylpyrazolo[4,3-c]pyridine (PubChem CID 118271805) has the molecular formula C26H17ClF3N3S and a molecular weight of 495.96 g/mol. Its IUPAC name is 6-chloro-3-(trifluoromethylsulfanyl)-1-tritylpyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name6-chloro-3-(trifluoromethylsulfanyl)-1-tritylpyrazolo[4,3-c]pyridine
PubChem CID118271805
Molecular FormulaC26H17ClF3N3S
Molecular Weight495.96 g/mol
Exact Mass495.08
IUPAC Name6-chloro-3-(trifluoromethylsulfanyl)-1-tritylpyrazolo[4,3-c]pyridine
SMILESFC(F)(F)Sc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(Cl)ncc12
InChIInChI=1S/C26H17ClF3N3S/c27-23-16-22-21(17-31-23)24(34-26(28,29)30)32-33(22)25(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H
InChIKeyUZRCCKOTXPUTMV-UHFFFAOYSA-N
XLogP7.54
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.96
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(trifluoromethylsulfanyl)-1-tritylpyrazolo[4,3-c]pyridine?
The IUPAC name of 6-chloro-3-(trifluoromethylsulfanyl)-1-tritylpyrazolo[4,3-c]pyridine (CID 118271805) is 6-chloro-3-(trifluoromethylsulfanyl)-1-tritylpyrazolo[4,3-c]pyridine.
What is the SMILES notation for 6-chloro-3-(trifluoromethylsulfanyl)-1-tritylpyrazolo[4,3-c]pyridine?
The canonical SMILES for 6-chloro-3-(trifluoromethylsulfanyl)-1-tritylpyrazolo[4,3-c]pyridine is FC(F)(F)Sc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(Cl)ncc12.
What is the InChIKey of 6-chloro-3-(trifluoromethylsulfanyl)-1-tritylpyrazolo[4,3-c]pyridine?
The InChIKey is UZRCCKOTXPUTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClF3N3S/c27-23-16-22-21(17-31-23)24(34-26(28,29)30)32-33(22)25(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H.
What are the key properties of 6-chloro-3-(trifluoromethylsulfanyl)-1-tritylpyrazolo[4,3-c]pyridine?
6-chloro-3-(trifluoromethylsulfanyl)-1-tritylpyrazolo[4,3-c]pyridine has a molecular weight of 495.96 g/mol, XLogP of 7.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(trifluoromethylsulfanyl)-1-tritylpyrazolo[4,3-c]pyridine is sourced from PubChem (CID 118271805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).