4-[(4-methoxy-2-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

C17H15N5O4 — CID 3107535

IUPAC4-[(4-methoxy-2-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCOc1ccc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15N5O4/c1-11-16(17(23)21(20-11)12-6-4-3-5-7-12)19-18-14-9-8-13(26-2)10-15(14)22(24)25/h3-10,20H,1-2H3/b19-18+
InChIKeyUFEOWUJPJHBWOI-VHEBQXMUSA-N
MW353.34 g/mol
LogP3.81
Rot. Bonds5

About 4-[(4-methoxy-2-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

4-[(4-methoxy-2-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 3107535) has the molecular formula C17H15N5O4 and a molecular weight of 353.34 g/mol. Its IUPAC name is 4-[(4-methoxy-2-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(4-methoxy-2-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID3107535
Molecular FormulaC17H15N5O4
Molecular Weight353.34 g/mol
Exact Mass353.11
IUPAC Name4-[(4-methoxy-2-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCOc1ccc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15N5O4/c1-11-16(17(23)21(20-11)12-6-4-3-5-7-12)19-18-14-9-8-13(26-2)10-15(14)22(24)25/h3-10,20H,1-2H3/b19-18+
InChIKeyUFEOWUJPJHBWOI-VHEBQXMUSA-N
XLogP3.81
TPSA114.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)diazenyl]-2-phenyl-1H-pyrazol-3-one
CID 4293777
sodium;chromium(3+);bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-methylsulfonyl-5-nitrophenolate)
CID 170842065
4-[(5-amino-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-3-nitrobenzoate
CID 135769253
chromium(3+);4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate
CID 170839863
5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)diazenyl]-1H-pyrazol-3-one
CID 748787
sodium;chromium;bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-methylsulfonylphenolate)
CID 163360205
4-[1-(4-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 4114494
disodium;chromium;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrophenolate;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitro-6-sulfophenolate
CID 155886760
CID 137216235
CID 137216235
trimethyl-[3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]azanium
CID 135800784
sodium;chromium(3+);bis(5-(dimethylsulfamoyl)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenolate)
CID 170840608
(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)iminourea
CID 137309994

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxy-2-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(4-methoxy-2-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 3107535) is 4-[(4-methoxy-2-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(4-methoxy-2-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(4-methoxy-2-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is COc1ccc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(4-methoxy-2-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is UFEOWUJPJHBWOI-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H15N5O4/c1-11-16(17(23)21(20-11)12-6-4-3-5-7-12)19-18-14-9-8-13(26-2)10-15(14)22(24)25/h3-10,20H,1-2H3/b19-18+.
What are the key properties of 4-[(4-methoxy-2-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[(4-methoxy-2-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 353.34 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxy-2-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 3107535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).