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

C23H29N3O4 — CID 52920575

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] 1-(4-nitrophenyl)-3-propan-2-ylpyrazole-5-carboxylate
SMILESCC(C)=CCC/C(C)=C/COC(=O)c1cc(C(C)C)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H29N3O4/c1-16(2)7-6-8-18(5)13-14-30-23(27)22-15-21(17(3)4)24-25(22)19-9-11-20(12-10-19)26(28)29/h7,9-13,15,17H,6,8,14H2,1-5H3/b18-13+
InChIKeyCHSUSWDWCXKNKB-QGOAFFKASA-N
MW411.50 g/mol
LogP5.75
Rot. Bonds9

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

[(2E)-3,7-dimethylocta-2,6-dienyl] 1-(4-nitrophenyl)-3-propan-2-ylpyrazole-5-carboxylate (PubChem CID 52920575) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] 1-(4-nitrophenyl)-3-propan-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] 1-(4-nitrophenyl)-3-propan-2-ylpyrazole-5-carboxylate
PubChem CID52920575
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] 1-(4-nitrophenyl)-3-propan-2-ylpyrazole-5-carboxylate
SMILESCC(C)=CCC/C(C)=C/COC(=O)c1cc(C(C)C)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H29N3O4/c1-16(2)7-6-8-18(5)13-14-30-23(27)22-15-21(17(3)4)24-25(22)19-9-11-20(12-10-19)26(28)29/h7,9-13,15,17H,6,8,14H2,1-5H3/b18-13+
InChIKeyCHSUSWDWCXKNKB-QGOAFFKASA-N
XLogP5.75
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.75
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-propan-2-ylpyrazole-5-carboxylate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 1-(4-nitrophenyl)-3-propan-2-ylpyrazole-5-carboxylate (CID 52920575) is [(2E)-3,7-dimethylocta-2,6-dienyl] 1-(4-nitrophenyl)-3-propan-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] 1-(4-nitrophenyl)-3-propan-2-ylpyrazole-5-carboxylate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] 1-(4-nitrophenyl)-3-propan-2-ylpyrazole-5-carboxylate is CC(C)=CCC/C(C)=C/COC(=O)c1cc(C(C)C)nn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] 1-(4-nitrophenyl)-3-propan-2-ylpyrazole-5-carboxylate?
The InChIKey is CHSUSWDWCXKNKB-QGOAFFKASA-N. The full InChI is InChI=1S/C23H29N3O4/c1-16(2)7-6-8-18(5)13-14-30-23(27)22-15-21(17(3)4)24-25(22)19-9-11-20(12-10-19)26(28)29/h7,9-13,15,17H,6,8,14H2,1-5H3/b18-13+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] 1-(4-nitrophenyl)-3-propan-2-ylpyrazole-5-carboxylate?
[(2E)-3,7-dimethylocta-2,6-dienyl] 1-(4-nitrophenyl)-3-propan-2-ylpyrazole-5-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 5.75, 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-propan-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 52920575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).