2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine

C12H11ClF3N3S — CID 60733490

IUPAC2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine
SMILESCc1nn(C)c(Cl)c1CSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H11ClF3N3S/c1-7-9(11(13)19(2)18-7)6-20-10-4-3-8(5-17-10)12(14,15)16/h3-5H,6H2,1-2H3
InChIKeySGWQLHUGNVDDNO-UHFFFAOYSA-N
MW321.76 g/mol
LogP4.09
Rot. Bonds3

About 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine

2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine (PubChem CID 60733490) has the molecular formula C12H11ClF3N3S and a molecular weight of 321.76 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine
PubChem CID60733490
Molecular FormulaC12H11ClF3N3S
Molecular Weight321.76 g/mol
Exact Mass321.03
IUPAC Name2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine
SMILESCc1nn(C)c(Cl)c1CSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H11ClF3N3S/c1-7-9(11(13)19(2)18-7)6-20-10-4-3-8(5-17-10)12(14,15)16/h3-5H,6H2,1-2H3
InChIKeySGWQLHUGNVDDNO-UHFFFAOYSA-N
XLogP4.09
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine (CID 60733490) is 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine is Cc1nn(C)c(Cl)c1CSc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
The InChIKey is SGWQLHUGNVDDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N3S/c1-7-9(11(13)19(2)18-7)6-20-10-4-3-8(5-17-10)12(14,15)16/h3-5H,6H2,1-2H3.
What are the key properties of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine has a molecular weight of 321.76 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 60733490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).