dimethyl 3-dibenzofuran-4-yl-1-phenylpyrazole-4,5-dicarboxylate

C25H18N2O5 — CID 169387636

IUPACdimethyl 3-dibenzofuran-4-yl-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cccc3c2oc2ccccc23)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C25H18N2O5/c1-30-24(28)20-21(26-27(22(20)25(29)31-2)15-9-4-3-5-10-15)18-13-8-12-17-16-11-6-7-14-19(16)32-23(17)18/h3-14H,1-2H3
InChIKeyFHECFVGOKDULGQ-UHFFFAOYSA-N
MW426.43 g/mol
LogP5.01
Rot. Bonds4

About dimethyl 3-dibenzofuran-4-yl-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-dibenzofuran-4-yl-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169387636) has the molecular formula C25H18N2O5 and a molecular weight of 426.43 g/mol. Its IUPAC name is dimethyl 3-dibenzofuran-4-yl-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-dibenzofuran-4-yl-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169387636
Molecular FormulaC25H18N2O5
Molecular Weight426.43 g/mol
Exact Mass426.12
IUPAC Namedimethyl 3-dibenzofuran-4-yl-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cccc3c2oc2ccccc23)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C25H18N2O5/c1-30-24(28)20-21(26-27(22(20)25(29)31-2)15-9-4-3-5-10-15)18-13-8-12-17-16-11-6-7-14-19(16)32-23(17)18/h3-14H,1-2H3
InChIKeyFHECFVGOKDULGQ-UHFFFAOYSA-N
XLogP5.01
TPSA83.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.43
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-(5-fluoronaphthalen-1-yl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389920
dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538
dimethyl 3-(3-chloro-2-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389766
dimethyl 3-[2-(4-chlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388156
dimethyl 3-[4-hydroxy-2,3-bis(methoxycarbonyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 136748346
dimethyl 3-[2-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389953
dimethyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387527
dimethyl 3-[4-(2-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388581
dimethyl 3-anthracen-9-yl-1-phenylpyrazole-4,5-dicarboxylate
CID 169387301
dimethyl 1-phenyl-3-(2-pyrazol-1-ylphenyl)pyrazole-4,5-dicarboxylate
CID 169389900
dimethyl 3-[2-(2,2-difluoroethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390112
dimethyl 3-(2-butoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388999

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-dibenzofuran-4-yl-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-dibenzofuran-4-yl-1-phenylpyrazole-4,5-dicarboxylate (CID 169387636) is dimethyl 3-dibenzofuran-4-yl-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-dibenzofuran-4-yl-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-dibenzofuran-4-yl-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2cccc3c2oc2ccccc23)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-dibenzofuran-4-yl-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is FHECFVGOKDULGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O5/c1-30-24(28)20-21(26-27(22(20)25(29)31-2)15-9-4-3-5-10-15)18-13-8-12-17-16-11-6-7-14-19(16)32-23(17)18/h3-14H,1-2H3.
What are the key properties of dimethyl 3-dibenzofuran-4-yl-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-dibenzofuran-4-yl-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 426.43 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-dibenzofuran-4-yl-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169387636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).