methyl 4-[(3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate

C17H14N4O3 — CID 135790030

IUPACmethyl 4-[(3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate
SMILESCOC(=O)c1ccc(/N=N/c2c[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C17H14N4O3/c1-24-17(23)12-7-9-13(10-8-12)19-20-15-11-18-21(16(15)22)14-5-3-2-4-6-14/h2-11,18H,1H3/b20-19+
InChIKeyCFOMEKSOOPZSRR-FMQUCBEESA-N
MW322.32 g/mol
LogP3.37
Rot. Bonds4

About methyl 4-[(3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate

methyl 4-[(3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate (PubChem CID 135790030) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is methyl 4-[(3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate
PubChem CID135790030
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Namemethyl 4-[(3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate
SMILESCOC(=O)c1ccc(/N=N/c2c[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C17H14N4O3/c1-24-17(23)12-7-9-13(10-8-12)19-20-15-11-18-21(16(15)22)14-5-3-2-4-6-14/h2-11,18H,1H3/b20-19+
InChIKeyCFOMEKSOOPZSRR-FMQUCBEESA-N
XLogP3.37
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-methoxycarbonylphenyl)diazenyl]phenyl]boronic acid
CID 153366084
ethyl 4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzoate
CID 3109345
methyl 4-[[phenyl(phenyldiazenyl)methylidene]amino]benzoate
CID 20833878
methyl 4-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzoate
CID 19578500
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
N-(3,4-dioxo-2-phenyl-1H-pyridazin-5-yl)acetamide
CID 91733255
dimethyl 4-methyl-5-phenyldiazenylbenzene-1,3-dicarboxylate
CID 163970914
methyl 4-(sulfinylamino)benzoate
CID 13212869
[4-[(4-methoxycarbonylphenyl)diazenyl]phenyl]methylazanium chloride
CID 86695989
methyl 4-[[4-(2,6-dimethoxyphenyl)phenyl]diazenyl]benzoate
CID 177445154
ethane;methoxymethane;methyl benzoate
CID 90999424

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate?
The IUPAC name of methyl 4-[(3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate (CID 135790030) is methyl 4-[(3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate.
What is the SMILES notation for methyl 4-[(3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate?
The canonical SMILES for methyl 4-[(3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate is COC(=O)c1ccc(/N=N/c2c[nH]n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of methyl 4-[(3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate?
The InChIKey is CFOMEKSOOPZSRR-FMQUCBEESA-N. The full InChI is InChI=1S/C17H14N4O3/c1-24-17(23)12-7-9-13(10-8-12)19-20-15-11-18-21(16(15)22)14-5-3-2-4-6-14/h2-11,18H,1H3/b20-19+.
What are the key properties of methyl 4-[(3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate?
methyl 4-[(3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate has a molecular weight of 322.32 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate is sourced from PubChem (CID 135790030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).