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

C28H23N3O6 — CID 169388378

IUPACdimethyl 3-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(OCc3ccccc3C#N)c(OC)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C28H23N3O6/c1-34-23-15-18(13-14-22(23)37-17-20-10-8-7-9-19(20)16-29)25-24(27(32)35-2)26(28(33)36-3)31(30-25)21-11-5-4-6-12-21/h4-15H,17H2,1-3H3
InChIKeyAUXFYTMKTUHLJV-UHFFFAOYSA-N
MW497.51 g/mol
LogP4.57
Rot. Bonds8

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

dimethyl 3-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169388378) has the molecular formula C28H23N3O6 and a molecular weight of 497.51 g/mol. Its IUPAC name is dimethyl 3-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169388378
Molecular FormulaC28H23N3O6
Molecular Weight497.51 g/mol
Exact Mass497.16
IUPAC Namedimethyl 3-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(OCc3ccccc3C#N)c(OC)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C28H23N3O6/c1-34-23-15-18(13-14-22(23)37-17-20-10-8-7-9-19(20)16-29)25-24(27(32)35-2)26(28(33)36-3)31(30-25)21-11-5-4-6-12-21/h4-15H,17H2,1-3H3
InChIKeyAUXFYTMKTUHLJV-UHFFFAOYSA-N
XLogP4.57
TPSA112.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

dimethyl 3-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390184
dimethyl 3-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389030
dimethyl 3-[4-(2-acetyloxyethoxy)-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388819
dimethyl 3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388331
dimethyl 3-[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388460
dimethyl 3-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389096
dimethyl 3-[3-(2-cyanophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388401
dimethyl 3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388292
dimethyl 3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389216
dimethyl 3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388121
dimethyl 3-[3-[(3-bromophenyl)methoxy]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389027
dimethyl 3-(4-methoxy-3-phenylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389686

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169388378) is dimethyl 3-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccc(OCc3ccccc3C#N)c(OC)c2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is AUXFYTMKTUHLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O6/c1-34-23-15-18(13-14-22(23)37-17-20-10-8-7-9-19(20)16-29)25-24(27(32)35-2)26(28(33)36-3)31(30-25)21-11-5-4-6-12-21/h4-15H,17H2,1-3H3.
What are the key properties of dimethyl 3-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 497.51 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169388378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).