dimethyl 3-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate

C23H14F10N2O4 — CID 169389720

IUPACdimethyl 3-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(C(F)(F)F)c(C(F)(F)C(F)(F)C(F)(F)F)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C23H14F10N2O4/c1-38-18(36)15-16(34-35(17(15)19(37)39-2)12-6-4-3-5-7-12)11-8-9-13(21(26,27)28)14(10-11)20(24,25)22(29,30)23(31,32)33/h3-10H,1-2H3
InChIKeyXBEVMPOZJIWYQH-UHFFFAOYSA-N
MW572.36 g/mol
LogP6.42
Rot. Bonds6

About dimethyl 3-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389720) has the molecular formula C23H14F10N2O4 and a molecular weight of 572.36 g/mol. Its IUPAC name is dimethyl 3-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389720
Molecular FormulaC23H14F10N2O4
Molecular Weight572.36 g/mol
Exact Mass572.08
IUPAC Namedimethyl 3-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(C(F)(F)F)c(C(F)(F)C(F)(F)C(F)(F)F)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C23H14F10N2O4/c1-38-18(36)15-16(34-35(17(15)19(37)39-2)12-6-4-3-5-7-12)11-8-9-13(21(26,27)28)14(10-11)20(24,25)22(29,30)23(31,32)33/h3-10H,1-2H3
InChIKeyXBEVMPOZJIWYQH-UHFFFAOYSA-N
XLogP6.42
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.36
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388920
dimethyl 1-phenyl-3-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]pyrazole-4,5-dicarboxylate
CID 169389718
dimethyl 1-phenyl-3-[3-(trifluoromethyl)-1-benzothiophen-5-yl]pyrazole-4,5-dicarboxylate
CID 169389750
dimethyl 3-(4-tert-butyl-3-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389616
3-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzoic acid
CID 169388583
dimethyl 1-phenyl-3-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrazole-4,5-dicarboxylate
CID 169389829
dimethyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387527
dimethyl 3-[4-(difluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390044
dimethyl 3-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389522
dimethyl 3-(4-methoxy-3-phenylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389686
dimethyl 3-(2,3-dimethylindazol-6-yl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389581
dimethyl 3-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388597

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169389720) is dimethyl 3-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccc(C(F)(F)F)c(C(F)(F)C(F)(F)C(F)(F)F)c2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is XBEVMPOZJIWYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F10N2O4/c1-38-18(36)15-16(34-35(17(15)19(37)39-2)12-6-4-3-5-7-12)11-8-9-13(21(26,27)28)14(10-11)20(24,25)22(29,30)23(31,32)33/h3-10H,1-2H3.
What are the key properties of dimethyl 3-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 572.36 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).