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

C24H32N2O2 — CID 52920576

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-phenylpyrazole-5-carboxylate
SMILESCC(C)=CCC/C(C)=C/COC(=O)c1cc(-c2ccccc2)nn1C(C)(C)C
InChIInChI=1S/C24H32N2O2/c1-18(2)11-10-12-19(3)15-16-28-23(27)22-17-21(20-13-8-7-9-14-20)25-26(22)24(4,5)6/h7-9,11,13-15,17H,10,12,16H2,1-6H3/b19-15+
InChIKeyHRQYCIIBJOQVMJ-XDJHFCHBSA-N
MW380.53 g/mol
LogP6.15
Rot. Bonds7

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

[(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-phenylpyrazole-5-carboxylate (PubChem CID 52920576) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-phenylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-phenylpyrazole-5-carboxylate
PubChem CID52920576
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-phenylpyrazole-5-carboxylate
SMILESCC(C)=CCC/C(C)=C/COC(=O)c1cc(-c2ccccc2)nn1C(C)(C)C
InChIInChI=1S/C24H32N2O2/c1-18(2)11-10-12-19(3)15-16-28-23(27)22-17-21(20-13-8-7-9-14-20)25-26(22)24(4,5)6/h7-9,11,13-15,17H,10,12,16H2,1-6H3/b19-15+
InChIKeyHRQYCIIBJOQVMJ-XDJHFCHBSA-N
XLogP6.15
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-phenylpyrazole-5-carboxylate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-phenylpyrazole-5-carboxylate (CID 52920576) is [(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-phenylpyrazole-5-carboxylate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-phenylpyrazole-5-carboxylate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-phenylpyrazole-5-carboxylate is CC(C)=CCC/C(C)=C/COC(=O)c1cc(-c2ccccc2)nn1C(C)(C)C.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-phenylpyrazole-5-carboxylate?
The InChIKey is HRQYCIIBJOQVMJ-XDJHFCHBSA-N. The full InChI is InChI=1S/C24H32N2O2/c1-18(2)11-10-12-19(3)15-16-28-23(27)22-17-21(20-13-8-7-9-14-20)25-26(22)24(4,5)6/h7-9,11,13-15,17H,10,12,16H2,1-6H3/b19-15+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-phenylpyrazole-5-carboxylate?
[(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-phenylpyrazole-5-carboxylate has a molecular weight of 380.53 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-phenylpyrazole-5-carboxylate is sourced from PubChem (CID 52920576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).