methylsulfanylmethyl 5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate

C22H17F3N4O4S3 — CID 71727468

IUPACmethylsulfanylmethyl 5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
SMILESCSCOC(=O)c1cc(-c2nnc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C22H17F3N4O4S3/c1-34-12-33-21(30)16-11-18(29(28-16)17-9-4-3-8-15(17)22(23,24)25)20-27-26-19(35-20)13-6-5-7-14(10-13)36(2,31)32/h3-11H,12H2,1-2H3
InChIKeyFHOKQFVWNQFYDW-UHFFFAOYSA-N
MW554.60 g/mol
LogP4.96
Rot. Bonds7

About methylsulfanylmethyl 5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate

methylsulfanylmethyl 5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate (PubChem CID 71727468) has the molecular formula C22H17F3N4O4S3 and a molecular weight of 554.60 g/mol. Its IUPAC name is methylsulfanylmethyl 5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethylsulfanylmethyl 5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
PubChem CID71727468
Molecular FormulaC22H17F3N4O4S3
Molecular Weight554.60 g/mol
Exact Mass554.04
IUPAC Namemethylsulfanylmethyl 5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
SMILESCSCOC(=O)c1cc(-c2nnc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C22H17F3N4O4S3/c1-34-12-33-21(30)16-11-18(29(28-16)17-9-4-3-8-15(17)22(23,24)25)20-27-26-19(35-20)13-6-5-7-14(10-13)36(2,31)32/h3-11H,12H2,1-2H3
InChIKeyFHOKQFVWNQFYDW-UHFFFAOYSA-N
XLogP4.96
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.60
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methylsulfanylmethyl 5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]methanediol
CID 137483778
methyl 4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 71727577
1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxylic acid;methyl 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxylate
CID 158085140
ethyl 2-[5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 71728294
5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]-3-prop-1-en-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole
CID 69120821
5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole
CID 141164267
ethyl 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate
CID 71727131
methylsulfanylmethyl 4-bromo-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate
CID 71727465
[2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl] 2-methylpropanoate
CID 68655522
methylsulfanylmethyl 2-[5-[5-(3-methylsulfonylphenyl)-1H-pyrrol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 136500857
ethyl 1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate
CID 10810302
5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(2,2,2-trifluoroethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxamide
CID 87532685

Frequently Asked Questions

What is the IUPAC name of methylsulfanylmethyl 5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The IUPAC name of methylsulfanylmethyl 5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate (CID 71727468) is methylsulfanylmethyl 5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for methylsulfanylmethyl 5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for methylsulfanylmethyl 5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate is CSCOC(=O)c1cc(-c2nnc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of methylsulfanylmethyl 5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The InChIKey is FHOKQFVWNQFYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O4S3/c1-34-12-33-21(30)16-11-18(29(28-16)17-9-4-3-8-15(17)22(23,24)25)20-27-26-19(35-20)13-6-5-7-14(10-13)36(2,31)32/h3-11H,12H2,1-2H3.
What are the key properties of methylsulfanylmethyl 5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
methylsulfanylmethyl 5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate has a molecular weight of 554.60 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanylmethyl 5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 71727468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).