dimethyl 3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate

C27H22F2N2O6 — CID 169388331

IUPACdimethyl 3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(OC)c(COc3ccc(F)cc3F)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C27H22F2N2O6/c1-34-21-11-9-16(13-17(21)15-37-22-12-10-18(28)14-20(22)29)24-23(26(32)35-2)25(27(33)36-3)31(30-24)19-7-5-4-6-8-19/h4-14H,15H2,1-3H3
InChIKeyOYHQRVJURMJPBZ-UHFFFAOYSA-N
MW508.48 g/mol
LogP4.98
Rot. Bonds8

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

dimethyl 3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169388331) has the molecular formula C27H22F2N2O6 and a molecular weight of 508.48 g/mol. Its IUPAC name is dimethyl 3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169388331
Molecular FormulaC27H22F2N2O6
Molecular Weight508.48 g/mol
Exact Mass508.14
IUPAC Namedimethyl 3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(OC)c(COc3ccc(F)cc3F)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C27H22F2N2O6/c1-34-21-11-9-16(13-17(21)15-37-22-12-10-18(28)14-20(22)29)24-23(26(32)35-2)25(27(33)36-3)31(30-24)19-7-5-4-6-8-19/h4-14H,15H2,1-3H3
InChIKeyOYHQRVJURMJPBZ-UHFFFAOYSA-N
XLogP4.98
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.48
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 3-[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388460
dimethyl 3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388121
dimethyl 3-[4-[(2,4-difluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387890
dimethyl 3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389216
dimethyl 3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388292
dimethyl 3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388309
dimethyl 3-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388378
dimethyl 3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388317
dimethyl 3-[4-(difluoromethoxy)-3-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387687
dimethyl 3-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390184
dimethyl 3-(4-methoxy-3-phenylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389686
dimethyl 3-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389030

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169388331) is dimethyl 3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccc(OC)c(COc3ccc(F)cc3F)c2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is OYHQRVJURMJPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N2O6/c1-34-21-11-9-16(13-17(21)15-37-22-12-10-18(28)14-20(22)29)24-23(26(32)35-2)25(27(33)36-3)31(30-24)19-7-5-4-6-8-19/h4-14H,15H2,1-3H3.
What are the key properties of dimethyl 3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 508.48 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169388331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).