dimethyl 3-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate

C29H26BrN3O7 — CID 169389343

IUPACdimethyl 3-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OCC(=O)NCc3ccccc3)cc2Br)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C29H26BrN3O7/c1-37-22-14-20(21(30)15-23(22)40-17-24(34)31-16-18-10-6-4-7-11-18)26-25(28(35)38-2)27(29(36)39-3)33(32-26)19-12-8-5-9-13-19/h4-15H,16-17H2,1-3H3,(H,31,34)
InChIKeyAAFYUSUAZPUQEX-UHFFFAOYSA-N
MW608.45 g/mol
LogP4.58
Rot. Bonds10

About dimethyl 3-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389343) has the molecular formula C29H26BrN3O7 and a molecular weight of 608.45 g/mol. Its IUPAC name is dimethyl 3-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389343
Molecular FormulaC29H26BrN3O7
Molecular Weight608.45 g/mol
Exact Mass607.10
IUPAC Namedimethyl 3-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OCC(=O)NCc3ccccc3)cc2Br)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C29H26BrN3O7/c1-37-22-14-20(21(30)15-23(22)40-17-24(34)31-16-18-10-6-4-7-11-18)26-25(28(35)38-2)27(29(36)39-3)33(32-26)19-12-8-5-9-13-19/h4-15H,16-17H2,1-3H3,(H,31,34)
InChIKeyAAFYUSUAZPUQEX-UHFFFAOYSA-N
XLogP4.58
TPSA117.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.45
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze dimethyl 3-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 3-[5-bromo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389405
dimethyl 3-(2-bromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389337
dimethyl 3-(4-acetyloxy-2-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388319
dimethyl 3-(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389041
ethyl 5-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169401045
dimethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388076
dimethyl 3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389167
dimethyl 3-(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389355
2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-chlorophenoxy]acetic acid
CID 169388712
dimethyl 3-[3-[(3-bromophenyl)methoxy]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389027
dimethyl 3-[2-(2-methylprop-2-enoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387677
dimethyl 3-(2,3-dibromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389358

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169389343) is dimethyl 3-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2cc(OC)c(OCC(=O)NCc3ccccc3)cc2Br)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is AAFYUSUAZPUQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrN3O7/c1-37-22-14-20(21(30)15-23(22)40-17-24(34)31-16-18-10-6-4-7-11-18)26-25(28(35)38-2)27(29(36)39-3)33(32-26)19-12-8-5-9-13-19/h4-15H,16-17H2,1-3H3,(H,31,34).
What are the key properties of dimethyl 3-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 608.45 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).