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

C26H20BrFN2O5 — CID 169388002

IUPACdimethyl 3-[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cccc(OCc3ccc(Br)cc3F)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C26H20BrFN2O5/c1-33-25(31)22-23(29-30(24(22)26(32)34-2)19-8-4-3-5-9-19)16-7-6-10-20(13-16)35-15-17-11-12-18(27)14-21(17)28/h3-14H,15H2,1-2H3
InChIKeyCCCOFYSVZYWHGY-UHFFFAOYSA-N
MW539.36 g/mol
LogP5.59
Rot. Bonds7

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

dimethyl 3-[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169388002) has the molecular formula C26H20BrFN2O5 and a molecular weight of 539.36 g/mol. Its IUPAC name is dimethyl 3-[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169388002
Molecular FormulaC26H20BrFN2O5
Molecular Weight539.36 g/mol
Exact Mass538.05
IUPAC Namedimethyl 3-[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cccc(OCc3ccc(Br)cc3F)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C26H20BrFN2O5/c1-33-25(31)22-23(29-30(24(22)26(32)34-2)19-8-4-3-5-9-19)16-7-6-10-20(13-16)35-15-17-11-12-18(27)14-21(17)28/h3-14H,15H2,1-2H3
InChIKeyCCCOFYSVZYWHGY-UHFFFAOYSA-N
XLogP5.59
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.36
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl 3-[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 3-[3-[(3-chloro-2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387905
dimethyl 3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388411
dimethyl 3-[4-[(2,4-difluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387890
dimethyl 3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388121
dimethyl 3-[4-[(3-fluorophenoxy)methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387913
dimethyl 3-[3-[(4-fluorophenoxy)methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387925
dimethyl 3-[3-fluoro-4-(pentoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387928
dimethyl 3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388331
dimethyl 3-(4-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388543
dimethyl 3-[4-[(2-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387768
dimethyl 3-[3-[(3-bromophenyl)methoxy]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389027
dimethyl 3-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389030

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169388002) is dimethyl 3-[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2cccc(OCc3ccc(Br)cc3F)c2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is CCCOFYSVZYWHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrFN2O5/c1-33-25(31)22-23(29-30(24(22)26(32)34-2)19-8-4-3-5-9-19)16-7-6-10-20(13-16)35-15-17-11-12-18(27)14-21(17)28/h3-14H,15H2,1-2H3.
What are the key properties of dimethyl 3-[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 539.36 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169388002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).