[(2E)-3,7-dimethylocta-2,6-dienyl] 1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxylate

C26H27N3O4 — CID 52920578

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] 1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxylate
SMILESCC(C)=CCC/C(C)=C/COC(=O)c1cc(-c2ccccc2)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H27N3O4/c1-19(2)8-7-9-20(3)16-17-33-26(30)25-18-24(21-10-5-4-6-11-21)27-28(25)22-12-14-23(15-13-22)29(31)32/h4-6,8,10-16,18H,7,9,17H2,1-3H3/b20-16+
InChIKeyFOZBUHJBPFKESM-CAPFRKAQSA-N
MW445.52 g/mol
LogP6.30
Rot. Bonds9

About [(2E)-3,7-dimethylocta-2,6-dienyl] 1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxylate

[(2E)-3,7-dimethylocta-2,6-dienyl] 1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxylate (PubChem CID 52920578) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] 1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] 1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxylate
PubChem CID52920578
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] 1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxylate
SMILESCC(C)=CCC/C(C)=C/COC(=O)c1cc(-c2ccccc2)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H27N3O4/c1-19(2)8-7-9-20(3)16-17-33-26(30)25-18-24(21-10-5-4-6-11-21)27-28(25)22-12-14-23(15-13-22)29(31)32/h4-6,8,10-16,18H,7,9,17H2,1-3H3/b20-16+
InChIKeyFOZBUHJBPFKESM-CAPFRKAQSA-N
XLogP6.30
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxylate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxylate (CID 52920578) is [(2E)-3,7-dimethylocta-2,6-dienyl] 1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxylate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] 1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxylate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] 1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxylate is CC(C)=CCC/C(C)=C/COC(=O)c1cc(-c2ccccc2)nn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] 1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxylate?
The InChIKey is FOZBUHJBPFKESM-CAPFRKAQSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-19(2)8-7-9-20(3)16-17-33-26(30)25-18-24(21-10-5-4-6-11-21)27-28(25)22-12-14-23(15-13-22)29(31)32/h4-6,8,10-16,18H,7,9,17H2,1-3H3/b20-16+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] 1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxylate?
[(2E)-3,7-dimethylocta-2,6-dienyl] 1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 6.30, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienyl] 1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxylate is sourced from PubChem (CID 52920578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).