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

C21H14ClF3N4O4S2 — CID 71727577

IUPACmethyl 4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2C(F)(F)F)c(-c2nnc(-c3cccc(S(C)(=O)=O)c3)s2)c1Cl
InChIInChI=1S/C21H14ClF3N4O4S2/c1-33-20(30)16-15(22)17(29(28-16)14-9-4-3-8-13(14)21(23,24)25)19-27-26-18(34-19)11-6-5-7-12(10-11)35(2,31)32/h3-10H,1-2H3
InChIKeyBZRAQVUORAZVCW-UHFFFAOYSA-N
MW542.95 g/mol
LogP4.92
Rot. Bonds5

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

methyl 4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate (PubChem CID 71727577) has the molecular formula C21H14ClF3N4O4S2 and a molecular weight of 542.95 g/mol. Its IUPAC name is methyl 4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
PubChem CID71727577
Molecular FormulaC21H14ClF3N4O4S2
Molecular Weight542.95 g/mol
Exact Mass542.01
IUPAC Namemethyl 4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2C(F)(F)F)c(-c2nnc(-c3cccc(S(C)(=O)=O)c3)s2)c1Cl
InChIInChI=1S/C21H14ClF3N4O4S2/c1-33-20(30)16-15(22)17(29(28-16)14-9-4-3-8-13(14)21(23,24)25)19-27-26-18(34-19)11-6-5-7-12(10-11)35(2,31)32/h3-10H,1-2H3
InChIKeyBZRAQVUORAZVCW-UHFFFAOYSA-N
XLogP4.92
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.95
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate (CID 71727577) is methyl 4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate is COC(=O)c1nn(-c2ccccc2C(F)(F)F)c(-c2nnc(-c3cccc(S(C)(=O)=O)c3)s2)c1Cl.
What is the InChIKey of methyl 4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The InChIKey is BZRAQVUORAZVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4O4S2/c1-33-20(30)16-15(22)17(29(28-16)14-9-4-3-8-13(14)21(23,24)25)19-27-26-18(34-19)11-6-5-7-12(10-11)35(2,31)32/h3-10H,1-2H3.
What are the key properties of methyl 4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
methyl 4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate has a molecular weight of 542.95 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 71727577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).