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

C20H16BrClN2O5 — CID 169388749

IUPACdimethyl 3-(3-bromo-5-chloro-4-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cc(Cl)c(OC)c(Br)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C20H16BrClN2O5/c1-27-18-13(21)9-11(10-14(18)22)16-15(19(25)28-2)17(20(26)29-3)24(23-16)12-7-5-4-6-8-12/h4-10H,1-3H3
InChIKeyCBHOGKQPLOFJDK-UHFFFAOYSA-N
MW479.71 g/mol
LogP4.54
Rot. Bonds5

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

dimethyl 3-(3-bromo-5-chloro-4-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169388749) has the molecular formula C20H16BrClN2O5 and a molecular weight of 479.71 g/mol. Its IUPAC name is dimethyl 3-(3-bromo-5-chloro-4-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(3-bromo-5-chloro-4-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169388749
Molecular FormulaC20H16BrClN2O5
Molecular Weight479.71 g/mol
Exact Mass477.99
IUPAC Namedimethyl 3-(3-bromo-5-chloro-4-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cc(Cl)c(OC)c(Br)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C20H16BrClN2O5/c1-27-18-13(21)9-11(10-14(18)22)16-15(19(25)28-2)17(20(26)29-3)24(23-16)12-7-5-4-6-8-12/h4-10H,1-3H3
InChIKeyCBHOGKQPLOFJDK-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-[4-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389872
dimethyl 3-[2-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389953
dimethyl 3-(4,6-dichloro-2-fluoro-3-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389723
dimethyl 3-(4-acetyloxy-3-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389196
dimethyl 3-(4-bromo-3,6-dichloro-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388366
dimethyl 3-(3-bromo-2-chloro-6-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169390143
dimethyl 3-(3,4-dimethoxy-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387640
dimethyl 3-(2,4-dichloro-6-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389493
dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538
dimethyl 3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388707
2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-bromophenoxy]propanoic acid
CID 169388804
dimethyl 3-(4-butan-2-yloxy-3-chlorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388761

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(3-bromo-5-chloro-4-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(3-bromo-5-chloro-4-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (CID 169388749) is dimethyl 3-(3-bromo-5-chloro-4-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(3-bromo-5-chloro-4-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(3-bromo-5-chloro-4-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2cc(Cl)c(OC)c(Br)c2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-(3-bromo-5-chloro-4-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is CBHOGKQPLOFJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClN2O5/c1-27-18-13(21)9-11(10-14(18)22)16-15(19(25)28-2)17(20(26)29-3)24(23-16)12-7-5-4-6-8-12/h4-10H,1-3H3.
What are the key properties of dimethyl 3-(3-bromo-5-chloro-4-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-(3-bromo-5-chloro-4-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-5-chloro-4-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169388749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).