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

C23H24N2O5 — CID 169387882

IUPACdimethyl 1-phenyl-3-[2-(propan-2-yloxymethyl)phenyl]pyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccccc2COC(C)C)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C23H24N2O5/c1-15(2)30-14-16-10-8-9-13-18(16)20-19(22(26)28-3)21(23(27)29-4)25(24-20)17-11-6-5-7-12-17/h5-13,15H,14H2,1-4H3
InChIKeyFFNJULPQUHKUQJ-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.04
Rot. Bonds7

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

dimethyl 1-phenyl-3-[2-(propan-2-yloxymethyl)phenyl]pyrazole-4,5-dicarboxylate (PubChem CID 169387882) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is dimethyl 1-phenyl-3-[2-(propan-2-yloxymethyl)phenyl]pyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-phenyl-3-[2-(propan-2-yloxymethyl)phenyl]pyrazole-4,5-dicarboxylate
PubChem CID169387882
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Namedimethyl 1-phenyl-3-[2-(propan-2-yloxymethyl)phenyl]pyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccccc2COC(C)C)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C23H24N2O5/c1-15(2)30-14-16-10-8-9-13-18(16)20-19(22(26)28-3)21(23(27)29-4)25(24-20)17-11-6-5-7-12-17/h5-13,15H,14H2,1-4H3
InChIKeyFFNJULPQUHKUQJ-UHFFFAOYSA-N
XLogP4.04
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-[2-(butan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387872
dimethyl 3-[4-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388067
dimethyl 3-[2-(2,2-difluoroethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390112
dimethyl 3-[2-(hexoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387866
dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538
dimethyl 3-[2-(4-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388183
dimethyl 3-(5-fluoronaphthalen-1-yl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389920
dimethyl 3-[2-(4-chlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388156
dimethyl 3-[4-hydroxy-2,3-bis(methoxycarbonyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 136748346
dimethyl 3-[2-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389953
dimethyl 3-(2-butoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388999
dimethyl 3-[4-(2-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388581

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-phenyl-3-[2-(propan-2-yloxymethyl)phenyl]pyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-phenyl-3-[2-(propan-2-yloxymethyl)phenyl]pyrazole-4,5-dicarboxylate (CID 169387882) is dimethyl 1-phenyl-3-[2-(propan-2-yloxymethyl)phenyl]pyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-phenyl-3-[2-(propan-2-yloxymethyl)phenyl]pyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-phenyl-3-[2-(propan-2-yloxymethyl)phenyl]pyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccccc2COC(C)C)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-phenyl-3-[2-(propan-2-yloxymethyl)phenyl]pyrazole-4,5-dicarboxylate?
The InChIKey is FFNJULPQUHKUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-15(2)30-14-16-10-8-9-13-18(16)20-19(22(26)28-3)21(23(27)29-4)25(24-20)17-11-6-5-7-12-17/h5-13,15H,14H2,1-4H3.
What are the key properties of dimethyl 1-phenyl-3-[2-(propan-2-yloxymethyl)phenyl]pyrazole-4,5-dicarboxylate?
dimethyl 1-phenyl-3-[2-(propan-2-yloxymethyl)phenyl]pyrazole-4,5-dicarboxylate has a molecular weight of 408.45 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-phenyl-3-[2-(propan-2-yloxymethyl)phenyl]pyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169387882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).