dimethyl 3-[2-(hexoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate

C26H30N2O5 — CID 169387866

IUPACdimethyl 3-[2-(hexoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCCCCCOCc1ccccc1-c1nn(-c2ccccc2)c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C26H30N2O5/c1-4-5-6-12-17-33-18-19-13-10-11-16-21(19)23-22(25(29)31-2)24(26(30)32-3)28(27-23)20-14-8-7-9-15-20/h7-11,13-16H,4-6,12,17-18H2,1-3H3
InChIKeyKBRMMLJCAJCLSP-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.21
Rot. Bonds11

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

dimethyl 3-[2-(hexoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169387866) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is dimethyl 3-[2-(hexoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-(hexoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169387866
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Namedimethyl 3-[2-(hexoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCCCCCOCc1ccccc1-c1nn(-c2ccccc2)c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C26H30N2O5/c1-4-5-6-12-17-33-18-19-13-10-11-16-21(19)23-22(25(29)31-2)24(26(30)32-3)28(27-23)20-14-8-7-9-15-20/h7-11,13-16H,4-6,12,17-18H2,1-3H3
InChIKeyKBRMMLJCAJCLSP-UHFFFAOYSA-N
XLogP5.21
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.21
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-[3-fluoro-4-(pentoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387928
dimethyl 1-phenyl-3-[2-(propan-2-yloxymethyl)phenyl]pyrazole-4,5-dicarboxylate
CID 169387882
dimethyl 3-(2-butoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388999
dimethyl 3-[2-(butan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387872
dimethyl 3-(4-octoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387473
dimethyl 3-(4-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387570
dimethyl 3-[2-(2,2-difluoroethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390112
dimethyl 3-(5-chloro-2-pentoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389024
dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538
dimethyl 3-(3-fluoro-5-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387953
dimethyl 3-(5-bromo-2-butoxy-3-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389391
dimethyl 3-[2-(4-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388183

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-(hexoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2-(hexoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169387866) is dimethyl 3-[2-(hexoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-(hexoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-(hexoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is CCCCCCOCc1ccccc1-c1nn(-c2ccccc2)c(C(=O)OC)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[2-(hexoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is KBRMMLJCAJCLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-4-5-6-12-17-33-18-19-13-10-11-16-21(19)23-22(25(29)31-2)24(26(30)32-3)28(27-23)20-14-8-7-9-15-20/h7-11,13-16H,4-6,12,17-18H2,1-3H3.
What are the key properties of dimethyl 3-[2-(hexoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[2-(hexoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 450.54 g/mol, XLogP of 5.21, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-(hexoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169387866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).