dimethyl 3-(3-bromo-2-chloro-6-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate

C20H16BrClN2O5 — CID 169390143

IUPACdimethyl 3-(3-bromo-2-chloro-6-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2c(OC)ccc(Br)c2Cl)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C20H16BrClN2O5/c1-27-13-10-9-12(21)16(22)14(13)17-15(19(25)28-2)18(20(26)29-3)24(23-17)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeyCAHVCNLSOFGNSE-UHFFFAOYSA-N
MW479.71 g/mol
LogP4.54
Rot. Bonds5

About dimethyl 3-(3-bromo-2-chloro-6-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-(3-bromo-2-chloro-6-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169390143) has the molecular formula C20H16BrClN2O5 and a molecular weight of 479.71 g/mol. Its IUPAC name is dimethyl 3-(3-bromo-2-chloro-6-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(3-bromo-2-chloro-6-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169390143
Molecular FormulaC20H16BrClN2O5
Molecular Weight479.71 g/mol
Exact Mass477.99
IUPAC Namedimethyl 3-(3-bromo-2-chloro-6-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2c(OC)ccc(Br)c2Cl)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C20H16BrClN2O5/c1-27-13-10-9-12(21)16(22)14(13)17-15(19(25)28-2)18(20(26)29-3)24(23-17)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeyCAHVCNLSOFGNSE-UHFFFAOYSA-N
XLogP4.54
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.71
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-(2,4-dichloro-6-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389493
dimethyl 3-(4-bromo-3,6-dichloro-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388366
dimethyl 3-(2,7-dimethoxynaphthalen-1-yl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388753
dimethyl 1-phenyl-3-(2,3,4-trifluoro-6-methoxyphenyl)pyrazole-4,5-dicarboxylate
CID 169390229
dimethyl 3-(3-bromo-5-chloro-4-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388749
dimethyl 3-[2-bromo-6-(difluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389600
dimethyl 3-(3-bromo-2,5,6-trifluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389726
dimethyl 3-(2,3-difluoro-4-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387659
dimethyl 3-(2-fluoro-4,6-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389800
dimethyl 3-(4-methoxy-3-phenylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389686
dimethyl 1-phenyl-3-(2,3,5,6-tetramethylphenyl)pyrazole-4,5-dicarboxylate
CID 169388515
dimethyl 3-(4,6-dichloro-2-fluoro-3-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389723

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(3-bromo-2-chloro-6-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(3-bromo-2-chloro-6-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (CID 169390143) is dimethyl 3-(3-bromo-2-chloro-6-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(3-bromo-2-chloro-6-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(3-bromo-2-chloro-6-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2c(OC)ccc(Br)c2Cl)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-(3-bromo-2-chloro-6-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is CAHVCNLSOFGNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClN2O5/c1-27-13-10-9-12(21)16(22)14(13)17-15(19(25)28-2)18(20(26)29-3)24(23-17)11-7-5-4-6-8-11/h4-10H,1-3H3.
What are the key properties of dimethyl 3-(3-bromo-2-chloro-6-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-(3-bromo-2-chloro-6-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 479.71 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(3-bromo-2-chloro-6-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169390143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).