N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide

C14H8Cl2F6N4O2S — CID 11655952

IUPACN-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CC(F)(F)F)c1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nc1C#N
InChIInChI=1S/C14H8Cl2F6N4O2S/c1-29(27,28)26(6-13(17,18)19)11-5-25(24-10(11)4-23)12-8(15)2-7(3-9(12)16)14(20,21)22/h2-3,5H,6H2,1H3
InChIKeyFSHDJXCEWNMPDB-UHFFFAOYSA-N
MW481.21 g/mol
LogP4.40
Rot. Bonds4

About N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide

N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide (PubChem CID 11655952) has the molecular formula C14H8Cl2F6N4O2S and a molecular weight of 481.21 g/mol. Its IUPAC name is N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide
PubChem CID11655952
Molecular FormulaC14H8Cl2F6N4O2S
Molecular Weight481.21 g/mol
Exact Mass479.96
IUPAC NameN-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CC(F)(F)F)c1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nc1C#N
InChIInChI=1S/C14H8Cl2F6N4O2S/c1-29(27,28)26(6-13(17,18)19)11-5-25(24-10(11)4-23)12-8(15)2-7(3-9(12)16)14(20,21)22/h2-3,5H,6H2,1H3
InChIKeyFSHDJXCEWNMPDB-UHFFFAOYSA-N
XLogP4.40
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.21
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The IUPAC name of N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide (CID 11655952) is N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide.
What is the SMILES notation for N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The canonical SMILES for N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide is CS(=O)(=O)N(CC(F)(F)F)c1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nc1C#N.
What is the InChIKey of N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The InChIKey is FSHDJXCEWNMPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2F6N4O2S/c1-29(27,28)26(6-13(17,18)19)11-5-25(24-10(11)4-23)12-8(15)2-7(3-9(12)16)14(20,21)22/h2-3,5H,6H2,1H3.
What are the key properties of N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide?
N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide has a molecular weight of 481.21 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide is sourced from PubChem (CID 11655952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).