4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-methylsulfanylbenzonitrile

C13H9ClF3N3OS — CID 54428190

IUPAC4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-methylsulfanylbenzonitrile
SMILESCSc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1C#N
InChIInChI=1S/C13H9ClF3N3OS/c1-20-12(21-13(16)17)10(14)11(19-20)7-4-9(22-2)6(5-18)3-8(7)15/h3-4,13H,1-2H3
InChIKeyWFPNCWOOERXZJN-UHFFFAOYSA-N
MW347.75 g/mol
LogP4.07
Rot. Bonds4

About 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-methylsulfanylbenzonitrile

4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-methylsulfanylbenzonitrile (PubChem CID 54428190) has the molecular formula C13H9ClF3N3OS and a molecular weight of 347.75 g/mol. Its IUPAC name is 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-methylsulfanylbenzonitrile
PubChem CID54428190
Molecular FormulaC13H9ClF3N3OS
Molecular Weight347.75 g/mol
Exact Mass347.01
IUPAC Name4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-methylsulfanylbenzonitrile
SMILESCSc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1C#N
InChIInChI=1S/C13H9ClF3N3OS/c1-20-12(21-13(16)17)10(14)11(19-20)7-4-9(22-2)6(5-18)3-8(7)15/h3-4,13H,1-2H3
InChIKeyWFPNCWOOERXZJN-UHFFFAOYSA-N
XLogP4.07
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.75
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-methylsulfanylbenzonitrile?
The IUPAC name of 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-methylsulfanylbenzonitrile (CID 54428190) is 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-methylsulfanylbenzonitrile.
What is the SMILES notation for 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-methylsulfanylbenzonitrile?
The canonical SMILES for 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-methylsulfanylbenzonitrile is CSc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1C#N.
What is the InChIKey of 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-methylsulfanylbenzonitrile?
The InChIKey is WFPNCWOOERXZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N3OS/c1-20-12(21-13(16)17)10(14)11(19-20)7-4-9(22-2)6(5-18)3-8(7)15/h3-4,13H,1-2H3.
What are the key properties of 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-methylsulfanylbenzonitrile?
4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-methylsulfanylbenzonitrile has a molecular weight of 347.75 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-methylsulfanylbenzonitrile is sourced from PubChem (CID 54428190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).