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

C26H25N3O5 — CID 141232102

IUPAC[(2E)-3,7-dimethylocta-2,6-dienoyl] 1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxylate
SMILESCC(C)=CCC/C(C)=C/C(=O)OC(=O)c1cc(-c2ccccc2)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H25N3O5/c1-18(2)8-7-9-19(3)16-25(30)34-26(31)24-17-23(20-10-5-4-6-11-20)27-28(24)21-12-14-22(15-13-21)29(32)33/h4-6,8,10-17H,7,9H2,1-3H3/b19-16+
InChIKeyXYPXHGSLSKNWCL-KNTRCKAVSA-N
MW459.50 g/mol
LogP5.82
Rot. Bonds8

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

[(2E)-3,7-dimethylocta-2,6-dienoyl] 1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxylate (PubChem CID 141232102) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienoyl] 1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienoyl] 1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxylate
PubChem CID141232102
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienoyl] 1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxylate
SMILESCC(C)=CCC/C(C)=C/C(=O)OC(=O)c1cc(-c2ccccc2)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H25N3O5/c1-18(2)8-7-9-19(3)16-25(30)34-26(31)24-17-23(20-10-5-4-6-11-20)27-28(24)21-12-14-22(15-13-21)29(32)33/h4-6,8,10-17H,7,9H2,1-3H3/b19-16+
InChIKeyXYPXHGSLSKNWCL-KNTRCKAVSA-N
XLogP5.82
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,5-diphenyl-1H-pyrazole-3-carboxylic acid
CID 869152
Ethyl 3-phenyl-1-(phenylmethyl)-1H-pyrazole-5-carboxylate
CID 3403603
1-(3-Methylphenyl)-5-Phenyl-1h-Pyrazole-3-Carboxylic Acid
CID 869081
dimethyl 1,3-diphenyl-1H-pyrazole-4,5-dicarboxylate
CID 796636
Ethyl 1-methyl-3-phenyl-1H-pyrazole-5-carboxylate
CID 4166529
[2-(Methylamino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2427703
Ethyl 1-benzoyl-5-nitroindazole-3-carboxylate
CID 12689323
Ethyl 1-benzyl-3-p-tolyl-1H-pyrazole-5-carboxylate
CID 15990984
1-[[3-(3-Nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylic acid
CID 24747850
Methyl 1-benzoyl-5-nitroindazole-3-carboxylate
CID 71818688
[2-(Ethylamino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2436306
1-(4-methylphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 750183

Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienoyl] 1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxylate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienoyl] 1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxylate (CID 141232102) is [(2E)-3,7-dimethylocta-2,6-dienoyl] 1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxylate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienoyl] 1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxylate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienoyl] 1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxylate is CC(C)=CCC/C(C)=C/C(=O)OC(=O)c1cc(-c2ccccc2)nn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienoyl] 1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxylate?
The InChIKey is XYPXHGSLSKNWCL-KNTRCKAVSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-18(2)8-7-9-19(3)16-25(30)34-26(31)24-17-23(20-10-5-4-6-11-20)27-28(24)21-12-14-22(15-13-21)29(32)33/h4-6,8,10-17H,7,9H2,1-3H3/b19-16+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienoyl] 1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxylate?
[(2E)-3,7-dimethylocta-2,6-dienoyl] 1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxylate has a molecular weight of 459.50 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienoyl] 1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxylate is sourced from PubChem (CID 141232102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).