dimethyl 3-[3-(4-cyanophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate

C26H19N3O5 — CID 169387547

IUPACdimethyl 3-[3-(4-cyanophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cccc(Oc3ccc(C#N)cc3)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C26H19N3O5/c1-32-25(30)22-23(28-29(24(22)26(31)33-2)19-8-4-3-5-9-19)18-7-6-10-21(15-18)34-20-13-11-17(16-27)12-14-20/h3-15H,1-2H3
InChIKeyJATNGMRIZYJWQC-UHFFFAOYSA-N
MW453.45 g/mol
LogP4.78
Rot. Bonds6

About dimethyl 3-[3-(4-cyanophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[3-(4-cyanophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169387547) has the molecular formula C26H19N3O5 and a molecular weight of 453.45 g/mol. Its IUPAC name is dimethyl 3-[3-(4-cyanophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-(4-cyanophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169387547
Molecular FormulaC26H19N3O5
Molecular Weight453.45 g/mol
Exact Mass453.13
IUPAC Namedimethyl 3-[3-(4-cyanophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cccc(Oc3ccc(C#N)cc3)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C26H19N3O5/c1-32-25(30)22-23(28-29(24(22)26(31)33-2)19-8-4-3-5-9-19)18-7-6-10-21(15-18)34-20-13-11-17(16-27)12-14-20/h3-15H,1-2H3
InChIKeyJATNGMRIZYJWQC-UHFFFAOYSA-N
XLogP4.78
TPSA103.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 3-(3-cyanophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387271
dimethyl 3-[3-(2-cyanophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388401
dimethyl 3-[4-(4-cyano-N-methylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389589
dimethyl 3-(4-cyanophenyl)-1-(4-methylphenyl)pyrazole-4,5-dicarboxylate
CID 135064497
dimethyl 1-phenyl-3-(3-pyrrol-1-ylphenyl)pyrazole-4,5-dicarboxylate
CID 169389848
methyl 3-(4-cyanophenyl)-5-methyl-1-phenylpyrazole-4-carboxylate
CID 135064086
dimethyl 3-[3-[(4-fluorophenoxy)methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387925
dimethyl 3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388411
dimethyl 3-[3-(5-methylfuran-2-yl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387600
dimethyl 3-[4-(4-cyanobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389234
dimethyl 3-[4-(2-chlorophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388413
dimethyl 3-(4-acetyloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387423

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-(4-cyanophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3-(4-cyanophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169387547) is dimethyl 3-[3-(4-cyanophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-(4-cyanophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-(4-cyanophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2cccc(Oc3ccc(C#N)cc3)c2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[3-(4-cyanophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is JATNGMRIZYJWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O5/c1-32-25(30)22-23(28-29(24(22)26(31)33-2)19-8-4-3-5-9-19)18-7-6-10-21(15-18)34-20-13-11-17(16-27)12-14-20/h3-15H,1-2H3.
What are the key properties of dimethyl 3-[3-(4-cyanophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[3-(4-cyanophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 453.45 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-(4-cyanophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169387547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).