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

C22H21BrN2O5 — CID 169388522

IUPACdimethyl 3-(4-bromo-2-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCCOc1cc(Br)ccc1-c1nn(-c2ccccc2)c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C22H21BrN2O5/c1-4-12-30-17-13-14(23)10-11-16(17)19-18(21(26)28-2)20(22(27)29-3)25(24-19)15-8-6-5-7-9-15/h5-11,13H,4,12H2,1-3H3
InChIKeyWIENIJOLIITFOI-UHFFFAOYSA-N
MW473.32 g/mol
LogP4.66
Rot. Bonds7

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

dimethyl 3-(4-bromo-2-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169388522) has the molecular formula C22H21BrN2O5 and a molecular weight of 473.32 g/mol. Its IUPAC name is dimethyl 3-(4-bromo-2-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-bromo-2-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169388522
Molecular FormulaC22H21BrN2O5
Molecular Weight473.32 g/mol
Exact Mass472.06
IUPAC Namedimethyl 3-(4-bromo-2-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCCOc1cc(Br)ccc1-c1nn(-c2ccccc2)c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C22H21BrN2O5/c1-4-12-30-17-13-14(23)10-11-16(17)19-18(21(26)28-2)20(22(27)29-3)25(24-19)15-8-6-5-7-9-15/h5-11,13H,4,12H2,1-3H3
InChIKeyWIENIJOLIITFOI-UHFFFAOYSA-N
XLogP4.66
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.32
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-(2-bromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389337
dimethyl 3-(2-butoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388999
dimethyl 3-(2,3-dibromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389358
dimethyl 3-[5-bromo-2-(4-ethoxy-4-oxobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389228
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-(3,5-dimethyl-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388994
dimethyl 3-(5-bromo-2-butoxy-3-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389391
dimethyl 3-(5-chloro-2-pentoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389024
dimethyl 3-[5-bromo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389405
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

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-bromo-2-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(4-bromo-2-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (CID 169388522) is dimethyl 3-(4-bromo-2-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-bromo-2-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-bromo-2-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is CCCOc1cc(Br)ccc1-c1nn(-c2ccccc2)c(C(=O)OC)c1C(=O)OC.
What is the InChIKey of dimethyl 3-(4-bromo-2-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is WIENIJOLIITFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O5/c1-4-12-30-17-13-14(23)10-11-16(17)19-18(21(26)28-2)20(22(27)29-3)25(24-19)15-8-6-5-7-9-15/h5-11,13H,4,12H2,1-3H3.
What are the key properties of dimethyl 3-(4-bromo-2-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-(4-bromo-2-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 473.32 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-bromo-2-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169388522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).