[2,3,5,6-tetradeuterio-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide

C18H16F3N3O2S — CID 87980859

IUPAC[2,3,5,6-tetradeuterio-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide
SMILES[2H]c1c([2H])c(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)c([2H])c([2H])c1CS(N)(=O)=O
InChIInChI=1S/C18H16F3N3O2S/c1-12-2-6-14(7-3-12)16-10-17(18(19,20)21)23-24(16)15-8-4-13(5-9-15)11-27(22,25)26/h2-10H,11H2,1H3,(H2,22,25,26)/i4D,5D,8D,9D
InChIKeyOOZAIPXIRXSDCW-DOGSKSIHSA-N
MW399.43 g/mol
LogP3.66
Rot. Bonds4

About [2,3,5,6-tetradeuterio-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide

[2,3,5,6-tetradeuterio-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide (PubChem CID 87980859) has the molecular formula C18H16F3N3O2S and a molecular weight of 399.43 g/mol. Its IUPAC name is [2,3,5,6-tetradeuterio-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name[2,3,5,6-tetradeuterio-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide
PubChem CID87980859
Molecular FormulaC18H16F3N3O2S
Molecular Weight399.43 g/mol
Exact Mass399.12
IUPAC Name[2,3,5,6-tetradeuterio-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide
SMILES[2H]c1c([2H])c(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)c([2H])c([2H])c1CS(N)(=O)=O
InChIInChI=1S/C18H16F3N3O2S/c1-12-2-6-14(7-3-12)16-10-17(18(19,20)21)23-24(16)15-8-4-13(5-9-15)11-27(22,25)26/h2-10H,11H2,1H3,(H2,22,25,26)/i4D,5D,8D,9D
InChIKeyOOZAIPXIRXSDCW-DOGSKSIHSA-N
XLogP3.66
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2,3,5,6-tetradeuterio-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide?
The IUPAC name of [2,3,5,6-tetradeuterio-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide (CID 87980859) is [2,3,5,6-tetradeuterio-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide.
What is the SMILES notation for [2,3,5,6-tetradeuterio-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide?
The canonical SMILES for [2,3,5,6-tetradeuterio-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide is [2H]c1c([2H])c(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)c([2H])c([2H])c1CS(N)(=O)=O.
What is the InChIKey of [2,3,5,6-tetradeuterio-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide?
The InChIKey is OOZAIPXIRXSDCW-DOGSKSIHSA-N. The full InChI is InChI=1S/C18H16F3N3O2S/c1-12-2-6-14(7-3-12)16-10-17(18(19,20)21)23-24(16)15-8-4-13(5-9-15)11-27(22,25)26/h2-10H,11H2,1H3,(H2,22,25,26)/i4D,5D,8D,9D.
What are the key properties of [2,3,5,6-tetradeuterio-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide?
[2,3,5,6-tetradeuterio-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide has a molecular weight of 399.43 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,5,6-tetradeuterio-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 87980859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).