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

C23H23FN2O5 — CID 169388067

IUPACdimethyl 3-[4-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2COC(C)C)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C23H23FN2O5/c1-14(2)31-13-15-12-16(24)10-11-18(15)20-19(22(27)29-3)21(23(28)30-4)26(25-20)17-8-6-5-7-9-17/h5-12,14H,13H2,1-4H3
InChIKeyFGCIINJPQWJIPM-UHFFFAOYSA-N
MW426.44 g/mol
LogP4.18
Rot. Bonds7

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

dimethyl 3-[4-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169388067) has the molecular formula C23H23FN2O5 and a molecular weight of 426.44 g/mol. Its IUPAC name is dimethyl 3-[4-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169388067
Molecular FormulaC23H23FN2O5
Molecular Weight426.44 g/mol
Exact Mass426.16
IUPAC Namedimethyl 3-[4-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2COC(C)C)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C23H23FN2O5/c1-14(2)31-13-15-12-16(24)10-11-18(15)20-19(22(27)29-3)21(23(28)30-4)26(25-20)17-8-6-5-7-9-17/h5-12,14H,13H2,1-4H3
InChIKeyFGCIINJPQWJIPM-UHFFFAOYSA-N
XLogP4.18
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-phenyl-3-[2-(propan-2-yloxymethyl)phenyl]pyrazole-4,5-dicarboxylate
CID 169387882
dimethyl 3-[2-(butan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387872
dimethyl 3-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388008
[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-fluorophenyl]boronic acid
CID 169387582
dimethyl 3-(2-fluoro-4-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387493
dimethyl 3-[2-(2,2-difluoroethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390112
dimethyl 3-[2-[(3-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388382
dimethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388076
dimethyl 3-(2,3-difluoro-4-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387659
dimethyl 3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388331
dimethyl 3-[4-[(2,4-difluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387890
dimethyl 3-(4-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388543

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169388067) is dimethyl 3-[4-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccc(F)cc2COC(C)C)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[4-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is FGCIINJPQWJIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O5/c1-14(2)31-13-15-12-16(24)10-11-18(15)20-19(22(27)29-3)21(23(28)30-4)26(25-20)17-8-6-5-7-9-17/h5-12,14H,13H2,1-4H3.
What are the key properties of dimethyl 3-[4-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[4-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 426.44 g/mol, XLogP of 4.18, 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-(propan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169388067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).