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

C25H25BrN2O7 — CID 169389228

IUPACdimethyl 3-[5-bromo-2-(4-ethoxy-4-oxobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCOC(=O)CCCOc1ccc(Br)cc1-c1nn(-c2ccccc2)c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C25H25BrN2O7/c1-4-34-20(29)11-8-14-35-19-13-12-16(26)15-18(19)22-21(24(30)32-2)23(25(31)33-3)28(27-22)17-9-6-5-7-10-17/h5-7,9-10,12-13,15H,4,8,11,14H2,1-3H3
InChIKeyGBDVQJXHDNLJPQ-UHFFFAOYSA-N
MW545.39 g/mol
LogP4.60
Rot. Bonds10

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

dimethyl 3-[5-bromo-2-(4-ethoxy-4-oxobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389228) has the molecular formula C25H25BrN2O7 and a molecular weight of 545.39 g/mol. Its IUPAC name is dimethyl 3-[5-bromo-2-(4-ethoxy-4-oxobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[5-bromo-2-(4-ethoxy-4-oxobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389228
Molecular FormulaC25H25BrN2O7
Molecular Weight545.39 g/mol
Exact Mass544.08
IUPAC Namedimethyl 3-[5-bromo-2-(4-ethoxy-4-oxobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCOC(=O)CCCOc1ccc(Br)cc1-c1nn(-c2ccccc2)c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C25H25BrN2O7/c1-4-34-20(29)11-8-14-35-19-13-12-16(26)15-18(19)22-21(24(30)32-2)23(25(31)33-3)28(27-22)17-9-6-5-7-10-17/h5-7,9-10,12-13,15H,4,8,11,14H2,1-3H3
InChIKeyGBDVQJXHDNLJPQ-UHFFFAOYSA-N
XLogP4.60
TPSA105.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.39
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[5-bromo-2-(4-ethoxy-4-oxobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[5-bromo-2-(4-ethoxy-4-oxobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169389228) is dimethyl 3-[5-bromo-2-(4-ethoxy-4-oxobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[5-bromo-2-(4-ethoxy-4-oxobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[5-bromo-2-(4-ethoxy-4-oxobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is CCOC(=O)CCCOc1ccc(Br)cc1-c1nn(-c2ccccc2)c(C(=O)OC)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[5-bromo-2-(4-ethoxy-4-oxobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is GBDVQJXHDNLJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O7/c1-4-34-20(29)11-8-14-35-19-13-12-16(26)15-18(19)22-21(24(30)32-2)23(25(31)33-3)28(27-22)17-9-6-5-7-10-17/h5-7,9-10,12-13,15H,4,8,11,14H2,1-3H3.
What are the key properties of dimethyl 3-[5-bromo-2-(4-ethoxy-4-oxobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[5-bromo-2-(4-ethoxy-4-oxobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 545.39 g/mol, XLogP of 4.60, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[5-bromo-2-(4-ethoxy-4-oxobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).