dimethyl 3-[5-bromo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate

C29H26BrN3O6 — CID 169389405

IUPACdimethyl 3-[5-bromo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cc(Br)ccc2OCC(=O)NCCc2ccccc2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C29H26BrN3O6/c1-37-28(35)25-26(32-33(27(25)29(36)38-2)21-11-7-4-8-12-21)22-17-20(30)13-14-23(22)39-18-24(34)31-16-15-19-9-5-3-6-10-19/h3-14,17H,15-16,18H2,1-2H3,(H,31,34)
InChIKeyWLDFDGMKTQLJKK-UHFFFAOYSA-N
MW592.45 g/mol
LogP4.61
Rot. Bonds10

About dimethyl 3-[5-bromo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[5-bromo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389405) has the molecular formula C29H26BrN3O6 and a molecular weight of 592.45 g/mol. Its IUPAC name is dimethyl 3-[5-bromo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[5-bromo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389405
Molecular FormulaC29H26BrN3O6
Molecular Weight592.45 g/mol
Exact Mass591.10
IUPAC Namedimethyl 3-[5-bromo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cc(Br)ccc2OCC(=O)NCCc2ccccc2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C29H26BrN3O6/c1-37-28(35)25-26(32-33(27(25)29(36)38-2)21-11-7-4-8-12-21)22-17-20(30)13-14-23(22)39-18-24(34)31-16-15-19-9-5-3-6-10-19/h3-14,17H,15-16,18H2,1-2H3,(H,31,34)
InChIKeyWLDFDGMKTQLJKK-UHFFFAOYSA-N
XLogP4.61
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.45
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389013
dimethyl 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389010
dimethyl 3-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389343
dimethyl 3-[5-bromo-2-(4-ethoxy-4-oxobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389228
2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-chlorophenoxy]acetic acid
CID 169388712
dimethyl 3-(4-bromo-2-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388522
dimethyl 3-[2-(2-methylprop-2-enoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387677
dimethyl 3-(3,5-dibromo-2-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387348
dimethyl 3-[3-[(3-bromophenyl)methoxy]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389027
dimethyl 3-(5-chloro-2-pentoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389024
dimethyl 3-[2-[(3-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388382
dimethyl 3-(2-butoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388999

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[5-bromo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[5-bromo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169389405) is dimethyl 3-[5-bromo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[5-bromo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[5-bromo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2cc(Br)ccc2OCC(=O)NCCc2ccccc2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[5-bromo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is WLDFDGMKTQLJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrN3O6/c1-37-28(35)25-26(32-33(27(25)29(36)38-2)21-11-7-4-8-12-21)22-17-20(30)13-14-23(22)39-18-24(34)31-16-15-19-9-5-3-6-10-19/h3-14,17H,15-16,18H2,1-2H3,(H,31,34).
What are the key properties of dimethyl 3-[5-bromo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[5-bromo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 592.45 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[5-bromo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).