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

C26H20F2N2O5 — CID 169388008

IUPACdimethyl 3-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2OCc2cccc(F)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C26H20F2N2O5/c1-33-25(31)22-23(29-30(24(22)26(32)34-2)19-9-4-3-5-10-19)20-12-11-18(28)14-21(20)35-15-16-7-6-8-17(27)13-16/h3-14H,15H2,1-2H3
InChIKeyPUGCXBIHHOXKFI-UHFFFAOYSA-N
MW478.45 g/mol
LogP4.97
Rot. Bonds7

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

dimethyl 3-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169388008) has the molecular formula C26H20F2N2O5 and a molecular weight of 478.45 g/mol. Its IUPAC name is dimethyl 3-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169388008
Molecular FormulaC26H20F2N2O5
Molecular Weight478.45 g/mol
Exact Mass478.13
IUPAC Namedimethyl 3-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2OCc2cccc(F)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C26H20F2N2O5/c1-33-25(31)22-23(29-30(24(22)26(32)34-2)19-9-4-3-5-10-19)20-12-11-18(28)14-21(20)35-15-16-7-6-8-17(27)13-16/h3-14H,15H2,1-2H3
InChIKeyPUGCXBIHHOXKFI-UHFFFAOYSA-N
XLogP4.97
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-[2-[(3-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388382
dimethyl 3-[3-[(4-fluorophenoxy)methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387925
dimethyl 3-[2-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388381
dimethyl 3-[4-[(3-fluorophenoxy)methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387913
[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-fluorophenyl]boronic acid
CID 169387582
dimethyl 3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389013
dimethyl 3-[4-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388067
dimethyl 3-[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388460
dimethyl 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389010
dimethyl 3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389021
dimethyl 3-(2-fluoro-4-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387493
dimethyl 3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388331

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169388008) is dimethyl 3-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccc(F)cc2OCc2cccc(F)c2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is PUGCXBIHHOXKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N2O5/c1-33-25(31)22-23(29-30(24(22)26(32)34-2)19-9-4-3-5-10-19)20-12-11-18(28)14-21(20)35-15-16-7-6-8-17(27)13-16/h3-14H,15H2,1-2H3.
What are the key properties of dimethyl 3-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 478.45 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169388008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).