dimethyl 3-(2-bromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate

C24H25BrN2O6 — CID 169389337

IUPACdimethyl 3-(2-bromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCCOc1cc(Br)c(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)cc1OCC
InChIInChI=1S/C24H25BrN2O6/c1-5-12-33-19-14-17(25)16(13-18(19)32-6-2)21-20(23(28)30-3)22(24(29)31-4)27(26-21)15-10-8-7-9-11-15/h7-11,13-14H,5-6,12H2,1-4H3
InChIKeyNDYSTIALRAPBAX-UHFFFAOYSA-N
MW517.38 g/mol
LogP5.06
Rot. Bonds9

About dimethyl 3-(2-bromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-(2-bromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389337) has the molecular formula C24H25BrN2O6 and a molecular weight of 517.38 g/mol. Its IUPAC name is dimethyl 3-(2-bromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-bromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389337
Molecular FormulaC24H25BrN2O6
Molecular Weight517.38 g/mol
Exact Mass516.09
IUPAC Namedimethyl 3-(2-bromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCCOc1cc(Br)c(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)cc1OCC
InChIInChI=1S/C24H25BrN2O6/c1-5-12-33-19-14-17(25)16(13-18(19)32-6-2)21-20(23(28)30-3)22(24(29)31-4)27(26-21)15-10-8-7-9-11-15/h7-11,13-14H,5-6,12H2,1-4H3
InChIKeyNDYSTIALRAPBAX-UHFFFAOYSA-N
XLogP5.06
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.38
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
dimethyl 3-(2,3-dibromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389358
dimethyl 3-(4-bromo-2-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388522
dimethyl 3-(2-butoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388999
dimethyl 3-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389343
dimethyl 3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388707
dimethyl 3-(4-fluoro-3-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387796
dimethyl 3-(4-acetyloxy-3-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389196
dimethyl 3-(3,5-dimethyl-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388994
dimethyl 3-[5-bromo-2-(4-ethoxy-4-oxobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389228
dimethyl 3-(5-chloro-2-pentoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389024

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-bromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(2-bromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (CID 169389337) is dimethyl 3-(2-bromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-bromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-bromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is CCCOc1cc(Br)c(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)cc1OCC.
What is the InChIKey of dimethyl 3-(2-bromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is NDYSTIALRAPBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN2O6/c1-5-12-33-19-14-17(25)16(13-18(19)32-6-2)21-20(23(28)30-3)22(24(29)31-4)27(26-21)15-10-8-7-9-11-15/h7-11,13-14H,5-6,12H2,1-4H3.
What are the key properties of dimethyl 3-(2-bromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-(2-bromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 517.38 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-bromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).