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

C27H24N4O6 — CID 136795456

IUPACethyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc(C(=O)OCCOc2ccccc2)cc1
InChIInChI=1S/C27H24N4O6/c1-2-35-27(34)24-23(25(32)31(30-24)21-9-5-3-6-10-21)29-28-20-15-13-19(14-16-20)26(33)37-18-17-36-22-11-7-4-8-12-22/h3-16,30H,2,17-18H2,1H3/b29-28+
InChIKeyTWKOYHWBBNSRKV-ZQHSETAFSA-N
MW500.51 g/mol
LogP4.99
Rot. Bonds10

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

ethyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate (PubChem CID 136795456) has the molecular formula C27H24N4O6 and a molecular weight of 500.51 g/mol. Its IUPAC name is ethyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate
PubChem CID136795456
Molecular FormulaC27H24N4O6
Molecular Weight500.51 g/mol
Exact Mass500.17
IUPAC Nameethyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc(C(=O)OCCOc2ccccc2)cc1
InChIInChI=1S/C27H24N4O6/c1-2-35-27(34)24-23(25(32)31(30-24)21-9-5-3-6-10-21)29-28-20-15-13-19(14-16-20)26(33)37-18-17-36-22-11-7-4-8-12-22/h3-16,30H,2,17-18H2,1H3/b29-28+
InChIKeyTWKOYHWBBNSRKV-ZQHSETAFSA-N
XLogP4.99
TPSA124.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.51
LogP ≤ 54.99
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 ethyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate (CID 136795456) is ethyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc(C(=O)OCCOc2ccccc2)cc1.
What is the InChIKey of ethyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate?
The InChIKey is TWKOYHWBBNSRKV-ZQHSETAFSA-N. The full InChI is InChI=1S/C27H24N4O6/c1-2-35-27(34)24-23(25(32)31(30-24)21-9-5-3-6-10-21)29-28-20-15-13-19(14-16-20)26(33)37-18-17-36-22-11-7-4-8-12-22/h3-16,30H,2,17-18H2,1H3/b29-28+.
What are the key properties of ethyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate?
ethyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate has a molecular weight of 500.51 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 136795456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).