(2E,4E)-5-[1-ethyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]hepta-2,4,6-triene-2-sulfonamide

C20H22F3N3O2S — CID 143036338

IUPAC(2E,4E)-5-[1-ethyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]hepta-2,4,6-triene-2-sulfonamide
SMILESC=C/C(=C\C=C(/C)S(N)(=O)=O)c1nn(CC)c(C(F)(F)F)c1-c1ccc(C)cc1
InChIInChI=1S/C20H22F3N3O2S/c1-5-15(12-9-14(4)29(24,27)28)18-17(16-10-7-13(3)8-11-16)19(20(21,22)23)26(6-2)25-18/h5,7-12H,1,6H2,2-4H3,(H2,24,27,28)/b14-9+,15-12+
InChIKeySEYOSPSNJGOTSU-WKDANBKTSA-N
MW425.48 g/mol
LogP4.66
Rot. Bonds6

About (2E,4E)-5-[1-ethyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]hepta-2,4,6-triene-2-sulfonamide

(2E,4E)-5-[1-ethyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]hepta-2,4,6-triene-2-sulfonamide (PubChem CID 143036338) has the molecular formula C20H22F3N3O2S and a molecular weight of 425.48 g/mol. Its IUPAC name is (2E,4E)-5-[1-ethyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]hepta-2,4,6-triene-2-sulfonamide.

Molecular Properties

Compound Name(2E,4E)-5-[1-ethyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]hepta-2,4,6-triene-2-sulfonamide
PubChem CID143036338
Molecular FormulaC20H22F3N3O2S
Molecular Weight425.48 g/mol
Exact Mass425.14
IUPAC Name(2E,4E)-5-[1-ethyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]hepta-2,4,6-triene-2-sulfonamide
SMILESC=C/C(=C\C=C(/C)S(N)(=O)=O)c1nn(CC)c(C(F)(F)F)c1-c1ccc(C)cc1
InChIInChI=1S/C20H22F3N3O2S/c1-5-15(12-9-14(4)29(24,27)28)18-17(16-10-7-13(3)8-11-16)19(20(21,22)23)26(6-2)25-18/h5,7-12H,1,6H2,2-4H3,(H2,24,27,28)/b14-9+,15-12+
InChIKeySEYOSPSNJGOTSU-WKDANBKTSA-N
XLogP4.66
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[1-ethyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]hepta-2,4,6-triene-2-sulfonamide?
The IUPAC name of (2E,4E)-5-[1-ethyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]hepta-2,4,6-triene-2-sulfonamide (CID 143036338) is (2E,4E)-5-[1-ethyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]hepta-2,4,6-triene-2-sulfonamide.
What is the SMILES notation for (2E,4E)-5-[1-ethyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]hepta-2,4,6-triene-2-sulfonamide?
The canonical SMILES for (2E,4E)-5-[1-ethyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]hepta-2,4,6-triene-2-sulfonamide is C=C/C(=C\C=C(/C)S(N)(=O)=O)c1nn(CC)c(C(F)(F)F)c1-c1ccc(C)cc1.
What is the InChIKey of (2E,4E)-5-[1-ethyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]hepta-2,4,6-triene-2-sulfonamide?
The InChIKey is SEYOSPSNJGOTSU-WKDANBKTSA-N. The full InChI is InChI=1S/C20H22F3N3O2S/c1-5-15(12-9-14(4)29(24,27)28)18-17(16-10-7-13(3)8-11-16)19(20(21,22)23)26(6-2)25-18/h5,7-12H,1,6H2,2-4H3,(H2,24,27,28)/b14-9+,15-12+.
What are the key properties of (2E,4E)-5-[1-ethyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]hepta-2,4,6-triene-2-sulfonamide?
(2E,4E)-5-[1-ethyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]hepta-2,4,6-triene-2-sulfonamide has a molecular weight of 425.48 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[1-ethyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]hepta-2,4,6-triene-2-sulfonamide is sourced from PubChem (CID 143036338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).