ethyl 5-oxo-1-phenyl-4-phenyldiazenyl-4H-pyrazole-3-carboxylate

C18H16N4O3 — CID 630667

IUPACethyl 5-oxo-1-phenyl-4-phenyldiazenyl-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(=O)C1/N=N/c1ccccc1
InChIInChI=1S/C18H16N4O3/c1-2-25-18(24)16-15(20-19-13-9-5-3-6-10-13)17(23)22(21-16)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3/b20-19+
InChIKeyOLKBWCZRGYXKJT-FMQUCBEESA-N
MW336.35 g/mol
LogP3.10
Rot. Bonds5

About ethyl 5-oxo-1-phenyl-4-phenyldiazenyl-4H-pyrazole-3-carboxylate

ethyl 5-oxo-1-phenyl-4-phenyldiazenyl-4H-pyrazole-3-carboxylate (PubChem CID 630667) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is ethyl 5-oxo-1-phenyl-4-phenyldiazenyl-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-1-phenyl-4-phenyldiazenyl-4H-pyrazole-3-carboxylate
PubChem CID630667
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Nameethyl 5-oxo-1-phenyl-4-phenyldiazenyl-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(=O)C1/N=N/c1ccccc1
InChIInChI=1S/C18H16N4O3/c1-2-25-18(24)16-15(20-19-13-9-5-3-6-10-13)17(23)22(21-16)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3/b20-19+
InChIKeyOLKBWCZRGYXKJT-FMQUCBEESA-N
XLogP3.10
TPSA83.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'het_5_A(7)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-1-phenyl-4-phenyldiazenyl-4H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-oxo-1-phenyl-4-phenyldiazenyl-4H-pyrazole-3-carboxylate (CID 630667) is ethyl 5-oxo-1-phenyl-4-phenyldiazenyl-4H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-oxo-1-phenyl-4-phenyldiazenyl-4H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-oxo-1-phenyl-4-phenyldiazenyl-4H-pyrazole-3-carboxylate is CCOC(=O)C1=NN(c2ccccc2)C(=O)C1/N=N/c1ccccc1.
What is the InChIKey of ethyl 5-oxo-1-phenyl-4-phenyldiazenyl-4H-pyrazole-3-carboxylate?
The InChIKey is OLKBWCZRGYXKJT-FMQUCBEESA-N. The full InChI is InChI=1S/C18H16N4O3/c1-2-25-18(24)16-15(20-19-13-9-5-3-6-10-13)17(23)22(21-16)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3/b20-19+.
What are the key properties of ethyl 5-oxo-1-phenyl-4-phenyldiazenyl-4H-pyrazole-3-carboxylate?
ethyl 5-oxo-1-phenyl-4-phenyldiazenyl-4H-pyrazole-3-carboxylate has a molecular weight of 336.35 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-1-phenyl-4-phenyldiazenyl-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 630667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).