methyl 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate

C18H16N4O3 — CID 748665

IUPACmethyl 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate
SMILESCOC(=O)c1ccc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C18H16N4O3/c1-12-16(17(23)22(21-12)15-6-4-3-5-7-15)20-19-14-10-8-13(9-11-14)18(24)25-2/h3-11,21H,1-2H3/b20-19+
InChIKeyNUCUHMFARFYHPJ-FMQUCBEESA-N
MW336.35 g/mol
LogP3.68
Rot. Bonds4

About methyl 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate

methyl 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate (PubChem CID 748665) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is methyl 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate
PubChem CID748665
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Namemethyl 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate
SMILESCOC(=O)c1ccc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C18H16N4O3/c1-12-16(17(23)22(21-12)15-6-4-3-5-7-15)20-19-14-10-8-13(9-11-14)18(24)25-2/h3-11,21H,1-2H3/b20-19+
InChIKeyNUCUHMFARFYHPJ-FMQUCBEESA-N
XLogP3.68
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.68
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate?
The IUPAC name of methyl 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate (CID 748665) is methyl 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate.
What is the SMILES notation for methyl 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate?
The canonical SMILES for methyl 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate is COC(=O)c1ccc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of methyl 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate?
The InChIKey is NUCUHMFARFYHPJ-FMQUCBEESA-N. The full InChI is InChI=1S/C18H16N4O3/c1-12-16(17(23)22(21-12)15-6-4-3-5-7-15)20-19-14-10-8-13(9-11-14)18(24)25-2/h3-11,21H,1-2H3/b20-19+.
What are the key properties of methyl 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate?
methyl 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate has a molecular weight of 336.35 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate is sourced from PubChem (CID 748665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).