dimethyl 3-(5-fluoronaphthalen-1-yl)-1-phenylpyrazole-4,5-dicarboxylate

C23H17FN2O4 — CID 169389920

IUPACdimethyl 3-(5-fluoronaphthalen-1-yl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cccc3c(F)cccc23)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C23H17FN2O4/c1-29-22(27)19-20(17-12-6-11-16-15(17)10-7-13-18(16)24)25-26(21(19)23(28)30-2)14-8-4-3-5-9-14/h3-13H,1-2H3
InChIKeyXTQAIXXXNZOPAW-UHFFFAOYSA-N
MW404.40 g/mol
LogP4.40
Rot. Bonds4

About dimethyl 3-(5-fluoronaphthalen-1-yl)-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-(5-fluoronaphthalen-1-yl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389920) has the molecular formula C23H17FN2O4 and a molecular weight of 404.40 g/mol. Its IUPAC name is dimethyl 3-(5-fluoronaphthalen-1-yl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(5-fluoronaphthalen-1-yl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389920
Molecular FormulaC23H17FN2O4
Molecular Weight404.40 g/mol
Exact Mass404.12
IUPAC Namedimethyl 3-(5-fluoronaphthalen-1-yl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cccc3c(F)cccc23)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C23H17FN2O4/c1-29-22(27)19-20(17-12-6-11-16-15(17)10-7-13-18(16)24)25-26(21(19)23(28)30-2)14-8-4-3-5-9-14/h3-13H,1-2H3
InChIKeyXTQAIXXXNZOPAW-UHFFFAOYSA-N
XLogP4.40
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 3-(3-bromo-4-fluoro-2-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169390167
dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538
dimethyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387527
dimethyl 3-dibenzofuran-4-yl-1-phenylpyrazole-4,5-dicarboxylate
CID 169387636
dimethyl 3-(2-fluoro-4-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387493
dimethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388076
dimethyl 3-[2-(4-chlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388156
dimethyl 3-[2-(difluoromethyl)-6-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389734
dimethyl 3-(3-chloro-2-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389766
dimethyl 3-(2,3-difluoro-4-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387659
dimethyl 3-[2-(4-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388183
dimethyl 3-[2-(2,2-difluoroethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390112

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(5-fluoronaphthalen-1-yl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(5-fluoronaphthalen-1-yl)-1-phenylpyrazole-4,5-dicarboxylate (CID 169389920) is dimethyl 3-(5-fluoronaphthalen-1-yl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(5-fluoronaphthalen-1-yl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(5-fluoronaphthalen-1-yl)-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2cccc3c(F)cccc23)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-(5-fluoronaphthalen-1-yl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is XTQAIXXXNZOPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O4/c1-29-22(27)19-20(17-12-6-11-16-15(17)10-7-13-18(16)24)25-26(21(19)23(28)30-2)14-8-4-3-5-9-14/h3-13H,1-2H3.
What are the key properties of dimethyl 3-(5-fluoronaphthalen-1-yl)-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-(5-fluoronaphthalen-1-yl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 404.40 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(5-fluoronaphthalen-1-yl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).