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

C26H19N3O4 — CID 169388401

IUPACdimethyl 3-[3-(2-cyanophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cccc(-c3ccccc3C#N)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C26H19N3O4/c1-32-25(30)22-23(28-29(24(22)26(31)33-2)20-12-4-3-5-13-20)18-11-8-10-17(15-18)21-14-7-6-9-19(21)16-27/h3-15H,1-2H3
InChIKeyJDEJUPOMRHITCE-UHFFFAOYSA-N
MW437.46 g/mol
LogP4.65
Rot. Bonds5

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

dimethyl 3-[3-(2-cyanophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169388401) has the molecular formula C26H19N3O4 and a molecular weight of 437.46 g/mol. Its IUPAC name is dimethyl 3-[3-(2-cyanophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-(2-cyanophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169388401
Molecular FormulaC26H19N3O4
Molecular Weight437.46 g/mol
Exact Mass437.14
IUPAC Namedimethyl 3-[3-(2-cyanophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cccc(-c3ccccc3C#N)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C26H19N3O4/c1-32-25(30)22-23(28-29(24(22)26(31)33-2)20-12-4-3-5-13-20)18-11-8-10-17(15-18)21-14-7-6-9-19(21)16-27/h3-15H,1-2H3
InChIKeyJDEJUPOMRHITCE-UHFFFAOYSA-N
XLogP4.65
TPSA94.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-(3-cyanophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387271
dimethyl 3-[3-(4-cyanophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387547
dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538
dimethyl 1-phenyl-3-(3-pyrrol-1-ylphenyl)pyrazole-4,5-dicarboxylate
CID 169389848
dimethyl 3-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388378
dimethyl 3-(4-methoxy-3-phenylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389686
dimethyl 3-[3-(5-methylfuran-2-yl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387600
dimethyl 3-[4-(2-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388581
dimethyl 3-[4-(4-cyano-N-methylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389589
dimethyl 3-[2-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389953
dimethyl 3-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389608
dimethyl 1-phenyl-3-(3-propylsulfanylphenyl)pyrazole-4,5-dicarboxylate
CID 169387840

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-(2-cyanophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3-(2-cyanophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169388401) is dimethyl 3-[3-(2-cyanophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-(2-cyanophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-(2-cyanophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2cccc(-c3ccccc3C#N)c2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[3-(2-cyanophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is JDEJUPOMRHITCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O4/c1-32-25(30)22-23(28-29(24(22)26(31)33-2)20-12-4-3-5-13-20)18-11-8-10-17(15-18)21-14-7-6-9-19(21)16-27/h3-15H,1-2H3.
What are the key properties of dimethyl 3-[3-(2-cyanophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[3-(2-cyanophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 437.46 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-(2-cyanophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169388401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).