dimethyl 3-[2-bromo-6-(difluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate

C20H15BrF2N2O5 — CID 169389600

IUPACdimethyl 3-[2-bromo-6-(difluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2c(Br)cccc2OC(F)F)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C20H15BrF2N2O5/c1-28-18(26)15-16(14-12(21)9-6-10-13(14)30-20(22)23)24-25(17(15)19(27)29-2)11-7-4-3-5-8-11/h3-10,20H,1-2H3
InChIKeyYIXNCBXHCVSDND-UHFFFAOYSA-N
MW481.25 g/mol
LogP4.48
Rot. Bonds6

About dimethyl 3-[2-bromo-6-(difluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[2-bromo-6-(difluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389600) has the molecular formula C20H15BrF2N2O5 and a molecular weight of 481.25 g/mol. Its IUPAC name is dimethyl 3-[2-bromo-6-(difluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-bromo-6-(difluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389600
Molecular FormulaC20H15BrF2N2O5
Molecular Weight481.25 g/mol
Exact Mass480.01
IUPAC Namedimethyl 3-[2-bromo-6-(difluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2c(Br)cccc2OC(F)F)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C20H15BrF2N2O5/c1-28-18(26)15-16(14-12(21)9-6-10-13(14)30-20(22)23)24-25(17(15)19(27)29-2)11-7-4-3-5-8-11/h3-10,20H,1-2H3
InChIKeyYIXNCBXHCVSDND-UHFFFAOYSA-N
XLogP4.48
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.25
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-[4-(difluoromethoxy)-3-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387687
dimethyl 3-[2-(difluoromethyl)-6-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389734
dimethyl 3-(3-bromo-2,5,6-trifluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389726
dimethyl 3-(3-bromo-2-chloro-6-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169390143
dimethyl 3-(4-bromo-3,6-dichloro-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388366
dimethyl 3-[4-(difluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390044
dimethyl 1-phenyl-3-(2,3,4-trifluoro-6-methoxyphenyl)pyrazole-4,5-dicarboxylate
CID 169390229
dimethyl 1-phenyl-3-(2,3,5,6-tetramethylphenyl)pyrazole-4,5-dicarboxylate
CID 169388515
2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-bromophenoxy]propanoic acid
CID 169388804
dimethyl 3-anthracen-9-yl-1-phenylpyrazole-4,5-dicarboxylate
CID 169387301
dimethyl 3-(2-ethyl-6-methylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388372
dimethyl 3-(2-fluoro-4,6-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389800

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-bromo-6-(difluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2-bromo-6-(difluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169389600) is dimethyl 3-[2-bromo-6-(difluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-bromo-6-(difluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-bromo-6-(difluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2c(Br)cccc2OC(F)F)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[2-bromo-6-(difluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is YIXNCBXHCVSDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF2N2O5/c1-28-18(26)15-16(14-12(21)9-6-10-13(14)30-20(22)23)24-25(17(15)19(27)29-2)11-7-4-3-5-8-11/h3-10,20H,1-2H3.
What are the key properties of dimethyl 3-[2-bromo-6-(difluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[2-bromo-6-(difluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 481.25 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-bromo-6-(difluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).