3-[2-[1-methyl-5-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]pyrazol-4-yl]ethynyl]benzenesulfonamide

C22H15F3N4O3S — CID 56642742

IUPAC3-[2-[1-methyl-5-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]pyrazol-4-yl]ethynyl]benzenesulfonamide
SMILESCn1ncc(C#Cc2cccc(S(N)(=O)=O)c2)c1-c1cc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C22H15F3N4O3S/c1-29-21(16(13-27-29)6-5-14-3-2-4-18(11-14)33(26,30)31)20-12-19(28-32-20)15-7-9-17(10-8-15)22(23,24)25/h2-4,7-13H,1H3,(H2,26,30,31)
InChIKeyHGMOSIQXTPFQDJ-UHFFFAOYSA-N
MW472.45 g/mol
LogP3.81
Rot. Bonds3

About 3-[2-[1-methyl-5-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]pyrazol-4-yl]ethynyl]benzenesulfonamide

3-[2-[1-methyl-5-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]pyrazol-4-yl]ethynyl]benzenesulfonamide (PubChem CID 56642742) has the molecular formula C22H15F3N4O3S and a molecular weight of 472.45 g/mol. Its IUPAC name is 3-[2-[1-methyl-5-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]pyrazol-4-yl]ethynyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[2-[1-methyl-5-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]pyrazol-4-yl]ethynyl]benzenesulfonamide
PubChem CID56642742
Molecular FormulaC22H15F3N4O3S
Molecular Weight472.45 g/mol
Exact Mass472.08
IUPAC Name3-[2-[1-methyl-5-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]pyrazol-4-yl]ethynyl]benzenesulfonamide
SMILESCn1ncc(C#Cc2cccc(S(N)(=O)=O)c2)c1-c1cc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C22H15F3N4O3S/c1-29-21(16(13-27-29)6-5-14-3-2-4-18(11-14)33(26,30)31)20-12-19(28-32-20)15-7-9-17(10-8-15)22(23,24)25/h2-4,7-13H,1H3,(H2,26,30,31)
InChIKeyHGMOSIQXTPFQDJ-UHFFFAOYSA-N
XLogP3.81
TPSA104.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-methyl-5-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]pyrazol-4-yl]ethynyl]benzenesulfonamide?
The IUPAC name of 3-[2-[1-methyl-5-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]pyrazol-4-yl]ethynyl]benzenesulfonamide (CID 56642742) is 3-[2-[1-methyl-5-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]pyrazol-4-yl]ethynyl]benzenesulfonamide.
What is the SMILES notation for 3-[2-[1-methyl-5-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]pyrazol-4-yl]ethynyl]benzenesulfonamide?
The canonical SMILES for 3-[2-[1-methyl-5-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]pyrazol-4-yl]ethynyl]benzenesulfonamide is Cn1ncc(C#Cc2cccc(S(N)(=O)=O)c2)c1-c1cc(-c2ccc(C(F)(F)F)cc2)no1.
What is the InChIKey of 3-[2-[1-methyl-5-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]pyrazol-4-yl]ethynyl]benzenesulfonamide?
The InChIKey is HGMOSIQXTPFQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O3S/c1-29-21(16(13-27-29)6-5-14-3-2-4-18(11-14)33(26,30)31)20-12-19(28-32-20)15-7-9-17(10-8-15)22(23,24)25/h2-4,7-13H,1H3,(H2,26,30,31).
What are the key properties of 3-[2-[1-methyl-5-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]pyrazol-4-yl]ethynyl]benzenesulfonamide?
3-[2-[1-methyl-5-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]pyrazol-4-yl]ethynyl]benzenesulfonamide has a molecular weight of 472.45 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-methyl-5-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]pyrazol-4-yl]ethynyl]benzenesulfonamide is sourced from PubChem (CID 56642742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).