propyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate

C28H26N4O6 — CID 136628880

IUPACpropyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate
SMILESCCCOC(=O)c1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc(C(=O)OCCOc2ccccc2)cc1
InChIInChI=1S/C28H26N4O6/c1-2-17-37-28(35)25-24(26(33)32(31-25)22-9-5-3-6-10-22)30-29-21-15-13-20(14-16-21)27(34)38-19-18-36-23-11-7-4-8-12-23/h3-16,31H,2,17-19H2,1H3/b30-29+
InChIKeyCEVZMRRXAWEJHG-QVIHXGFCSA-N
MW514.54 g/mol
LogP5.38
Rot. Bonds11

About propyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate

propyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate (PubChem CID 136628880) has the molecular formula C28H26N4O6 and a molecular weight of 514.54 g/mol. Its IUPAC name is propyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namepropyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate
PubChem CID136628880
Molecular FormulaC28H26N4O6
Molecular Weight514.54 g/mol
Exact Mass514.19
IUPAC Namepropyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate
SMILESCCCOC(=O)c1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc(C(=O)OCCOc2ccccc2)cc1
InChIInChI=1S/C28H26N4O6/c1-2-17-37-28(35)25-24(26(33)32(31-25)22-9-5-3-6-10-22)30-29-21-15-13-20(14-16-21)27(34)38-19-18-36-23-11-7-4-8-12-23/h3-16,31H,2,17-19H2,1H3/b30-29+
InChIKeyCEVZMRRXAWEJHG-QVIHXGFCSA-N
XLogP5.38
TPSA124.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate?
The IUPAC name of propyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate (CID 136628880) is propyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for propyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for propyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate is CCCOC(=O)c1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc(C(=O)OCCOc2ccccc2)cc1.
What is the InChIKey of propyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate?
The InChIKey is CEVZMRRXAWEJHG-QVIHXGFCSA-N. The full InChI is InChI=1S/C28H26N4O6/c1-2-17-37-28(35)25-24(26(33)32(31-25)22-9-5-3-6-10-22)30-29-21-15-13-20(14-16-21)27(34)38-19-18-36-23-11-7-4-8-12-23/h3-16,31H,2,17-19H2,1H3/b30-29+.
What are the key properties of propyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate?
propyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate has a molecular weight of 514.54 g/mol, XLogP of 5.38, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 136628880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).