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

C24H26N2O5 — CID 169388994

IUPACdimethyl 3-(3,5-dimethyl-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCCOc1c(C)cc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)cc1C
InChIInChI=1S/C24H26N2O5/c1-6-12-31-22-15(2)13-17(14-16(22)3)20-19(23(27)29-4)21(24(28)30-5)26(25-20)18-10-8-7-9-11-18/h7-11,13-14H,6,12H2,1-5H3
InChIKeyVDCBADWZZLXTOW-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.52
Rot. Bonds7

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

dimethyl 3-(3,5-dimethyl-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169388994) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is dimethyl 3-(3,5-dimethyl-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(3,5-dimethyl-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169388994
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Namedimethyl 3-(3,5-dimethyl-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCCOc1c(C)cc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)cc1C
InChIInChI=1S/C24H26N2O5/c1-6-12-31-22-15(2)13-17(14-16(22)3)20-19(23(27)29-4)21(24(28)30-5)26(25-20)18-10-8-7-9-11-18/h7-11,13-14H,6,12H2,1-5H3
InChIKeyVDCBADWZZLXTOW-UHFFFAOYSA-N
XLogP4.52
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-(4-fluoro-3-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387796
dimethyl 3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388707
dimethyl 3-(2,3-dibromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389358
dimethyl 3-(4-bromo-2-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388522
dimethyl 3-(3-fluoro-5-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387953
dimethyl 3-(4-octoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387473
dimethyl 3-(4-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387570
dimethyl 1-phenyl-3-(3-propylsulfanylphenyl)pyrazole-4,5-dicarboxylate
CID 169387840
dimethyl 3-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389522
dimethyl 1-phenyl-3-(2,3,5,6-tetramethylphenyl)pyrazole-4,5-dicarboxylate
CID 169388515
dimethyl 3-(2-bromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389337
dimethyl 3-(3-butylsulfanylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387834

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(3,5-dimethyl-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(3,5-dimethyl-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (CID 169388994) is dimethyl 3-(3,5-dimethyl-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(3,5-dimethyl-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(3,5-dimethyl-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is CCCOc1c(C)cc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)cc1C.
What is the InChIKey of dimethyl 3-(3,5-dimethyl-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is VDCBADWZZLXTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-6-12-31-22-15(2)13-17(14-16(22)3)20-19(23(27)29-4)21(24(28)30-5)26(25-20)18-10-8-7-9-11-18/h7-11,13-14H,6,12H2,1-5H3.
What are the key properties of dimethyl 3-(3,5-dimethyl-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-(3,5-dimethyl-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 422.48 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(3,5-dimethyl-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169388994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).