dimethyl 1-phenyl-3-[3-(trifluoromethyl)-1-benzothiophen-5-yl]pyrazole-4,5-dicarboxylate

C22H15F3N2O4S — CID 169389750

IUPACdimethyl 1-phenyl-3-[3-(trifluoromethyl)-1-benzothiophen-5-yl]pyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc3scc(C(F)(F)F)c3c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C22H15F3N2O4S/c1-30-20(28)17-18(12-8-9-16-14(10-12)15(11-32-16)22(23,24)25)26-27(19(17)21(29)31-2)13-6-4-3-5-7-13/h3-11H,1-2H3
InChIKeyDVSMZFNFWDAZBF-UHFFFAOYSA-N
MW460.43 g/mol
LogP5.35
Rot. Bonds4

About dimethyl 1-phenyl-3-[3-(trifluoromethyl)-1-benzothiophen-5-yl]pyrazole-4,5-dicarboxylate

dimethyl 1-phenyl-3-[3-(trifluoromethyl)-1-benzothiophen-5-yl]pyrazole-4,5-dicarboxylate (PubChem CID 169389750) has the molecular formula C22H15F3N2O4S and a molecular weight of 460.43 g/mol. Its IUPAC name is dimethyl 1-phenyl-3-[3-(trifluoromethyl)-1-benzothiophen-5-yl]pyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-phenyl-3-[3-(trifluoromethyl)-1-benzothiophen-5-yl]pyrazole-4,5-dicarboxylate
PubChem CID169389750
Molecular FormulaC22H15F3N2O4S
Molecular Weight460.43 g/mol
Exact Mass460.07
IUPAC Namedimethyl 1-phenyl-3-[3-(trifluoromethyl)-1-benzothiophen-5-yl]pyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc3scc(C(F)(F)F)c3c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C22H15F3N2O4S/c1-30-20(28)17-18(12-8-9-16-14(10-12)15(11-32-16)22(23,24)25)26-27(19(17)21(29)31-2)13-6-4-3-5-7-13/h3-11H,1-2H3
InChIKeyDVSMZFNFWDAZBF-UHFFFAOYSA-N
XLogP5.35
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.43
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388920
dimethyl 3-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389720
dimethyl 1-phenyl-3-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]pyrazole-4,5-dicarboxylate
CID 169389718
dimethyl 3-(1,2,3-benzothiadiazol-5-yl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388081
dimethyl 3-(4-tert-butyl-3-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389616
dimethyl 3-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389522
3-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzoic acid
CID 169388583
dimethyl 3-(2,3-dimethylindazol-6-yl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389581
dimethyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387527
dimethyl 3-[4-(difluoromethoxy)-3-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387687
dimethyl 3-[4-(difluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390044
dimethyl 1-phenyl-3-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrazole-4,5-dicarboxylate
CID 169389829

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-phenyl-3-[3-(trifluoromethyl)-1-benzothiophen-5-yl]pyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-phenyl-3-[3-(trifluoromethyl)-1-benzothiophen-5-yl]pyrazole-4,5-dicarboxylate (CID 169389750) is dimethyl 1-phenyl-3-[3-(trifluoromethyl)-1-benzothiophen-5-yl]pyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-phenyl-3-[3-(trifluoromethyl)-1-benzothiophen-5-yl]pyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-phenyl-3-[3-(trifluoromethyl)-1-benzothiophen-5-yl]pyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccc3scc(C(F)(F)F)c3c2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-phenyl-3-[3-(trifluoromethyl)-1-benzothiophen-5-yl]pyrazole-4,5-dicarboxylate?
The InChIKey is DVSMZFNFWDAZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O4S/c1-30-20(28)17-18(12-8-9-16-14(10-12)15(11-32-16)22(23,24)25)26-27(19(17)21(29)31-2)13-6-4-3-5-7-13/h3-11H,1-2H3.
What are the key properties of dimethyl 1-phenyl-3-[3-(trifluoromethyl)-1-benzothiophen-5-yl]pyrazole-4,5-dicarboxylate?
dimethyl 1-phenyl-3-[3-(trifluoromethyl)-1-benzothiophen-5-yl]pyrazole-4,5-dicarboxylate has a molecular weight of 460.43 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-phenyl-3-[3-(trifluoromethyl)-1-benzothiophen-5-yl]pyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).