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

C27H32N2O5 — CID 169387473

IUPACdimethyl 3-(4-octoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCCCCCCCOc1ccc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)cc1
InChIInChI=1S/C27H32N2O5/c1-4-5-6-7-8-12-19-34-22-17-15-20(16-18-22)24-23(26(30)32-2)25(27(31)33-3)29(28-24)21-13-10-9-11-14-21/h9-11,13-18H,4-8,12,19H2,1-3H3
InChIKeyIQSJPABXOGPPED-UHFFFAOYSA-N
MW464.56 g/mol
LogP5.85
Rot. Bonds12

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

dimethyl 3-(4-octoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169387473) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is dimethyl 3-(4-octoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-octoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169387473
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Namedimethyl 3-(4-octoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCCCCCCCOc1ccc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)cc1
InChIInChI=1S/C27H32N2O5/c1-4-5-6-7-8-12-19-34-22-17-15-20(16-18-22)24-23(26(30)32-2)25(27(31)33-3)29(28-24)21-13-10-9-11-14-21/h9-11,13-18H,4-8,12,19H2,1-3H3
InChIKeyIQSJPABXOGPPED-UHFFFAOYSA-N
XLogP5.85
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dimethyl 3-(4-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387570
dimethyl 3-(3-fluoro-5-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387953
dimethyl 3-[4-(4-cyanobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389234
dimethyl 3-(2-butoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388999
dimethyl 3-(4-acetyloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387423
dimethyl 3-[3-fluoro-4-(pentoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387928
dimethyl 3-[2-(hexoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387866
dimethyl 3-(3,5-dimethyl-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388994
dimethyl 3-(5-chloro-2-pentoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389024
dimethyl 3-(4-fluoro-3-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387796
dimethyl 3-[4-(2-chlorobenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389057
dimethyl 3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388121

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-octoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(4-octoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (CID 169387473) is dimethyl 3-(4-octoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-octoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-octoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is CCCCCCCCOc1ccc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)cc1.
What is the InChIKey of dimethyl 3-(4-octoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is IQSJPABXOGPPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-4-5-6-7-8-12-19-34-22-17-15-20(16-18-22)24-23(26(30)32-2)25(27(31)33-3)29(28-24)21-13-10-9-11-14-21/h9-11,13-18H,4-8,12,19H2,1-3H3.
What are the key properties of dimethyl 3-(4-octoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-(4-octoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 464.56 g/mol, XLogP of 5.85, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-octoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169387473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).