5-tert-butyl-4-[(2-hydroxy-5-nitrophenyl)diazenyl]-2-methyl-1H-pyrazol-3-one

C14H17N5O4 — CID 135985786

IUPAC5-tert-butyl-4-[(2-hydroxy-5-nitrophenyl)diazenyl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]c(C(C)(C)C)c(/N=N/c2cc([N+](=O)[O-])ccc2O)c1=O
InChIInChI=1S/C14H17N5O4/c1-14(2,3)12-11(13(21)18(4)17-12)16-15-9-7-8(19(22)23)5-6-10(9)20/h5-7,17,20H,1-4H3/b16-15+
InChIKeyFGQLSTJHGAVXHS-FOCLMDBBSA-N
MW319.32 g/mol
LogP3.04
Rot. Bonds3

About 5-tert-butyl-4-[(2-hydroxy-5-nitrophenyl)diazenyl]-2-methyl-1H-pyrazol-3-one

5-tert-butyl-4-[(2-hydroxy-5-nitrophenyl)diazenyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 135985786) has the molecular formula C14H17N5O4 and a molecular weight of 319.32 g/mol. Its IUPAC name is 5-tert-butyl-4-[(2-hydroxy-5-nitrophenyl)diazenyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-4-[(2-hydroxy-5-nitrophenyl)diazenyl]-2-methyl-1H-pyrazol-3-one
PubChem CID135985786
Molecular FormulaC14H17N5O4
Molecular Weight319.32 g/mol
Exact Mass319.13
IUPAC Name5-tert-butyl-4-[(2-hydroxy-5-nitrophenyl)diazenyl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]c(C(C)(C)C)c(/N=N/c2cc([N+](=O)[O-])ccc2O)c1=O
InChIInChI=1S/C14H17N5O4/c1-14(2,3)12-11(13(21)18(4)17-12)16-15-9-7-8(19(22)23)5-6-10(9)20/h5-7,17,20H,1-4H3/b16-15+
InChIKeyFGQLSTJHGAVXHS-FOCLMDBBSA-N
XLogP3.04
TPSA125.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.04
H-Bond Donors ≤ 52
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

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-amino-4-[(2-hydroxy-5-methylphenyl)diazenyl]-2-methyl-1H-pyrazol-3-one
CID 1494896
1-ethyl-6-hydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-isocyano-4-methylpyridin-2-one
CID 135608384
2-(methylideneamino)-4-nitrophenol
CID 153394573
azane;chromium;1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenyl]oxidanium
CID 170847451
1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;iron
CID 167455353
5-(diethylamino)-2-[(2-hydroxy-5-nitrophenyl)diazenyl]phenol
CID 135608350
sodium;chromium;[3-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]phenyl]sulfonylazanium;2-[[5-methyl-3-oxo-2-(3-sulfamoylphenyl)-1H-pyrazol-4-yl]diazenyl]-4-nitrophenolate
CID 170840847
4-tert-butyl-2-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]phenol
CID 135983934
N-[2-hydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methylphenyl]acetamide
CID 135601372
2-[(4,5-diphenyl-1H-imidazol-2-yl)diazenyl]-4-nitrophenol
CID 137254443
4-nitro-2-[(4-nitrophenyl)methylideneamino]phenol
CID 4006870

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-[(2-hydroxy-5-nitrophenyl)diazenyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 5-tert-butyl-4-[(2-hydroxy-5-nitrophenyl)diazenyl]-2-methyl-1H-pyrazol-3-one (CID 135985786) is 5-tert-butyl-4-[(2-hydroxy-5-nitrophenyl)diazenyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-tert-butyl-4-[(2-hydroxy-5-nitrophenyl)diazenyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 5-tert-butyl-4-[(2-hydroxy-5-nitrophenyl)diazenyl]-2-methyl-1H-pyrazol-3-one is Cn1[nH]c(C(C)(C)C)c(/N=N/c2cc([N+](=O)[O-])ccc2O)c1=O.
What is the InChIKey of 5-tert-butyl-4-[(2-hydroxy-5-nitrophenyl)diazenyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is FGQLSTJHGAVXHS-FOCLMDBBSA-N. The full InChI is InChI=1S/C14H17N5O4/c1-14(2,3)12-11(13(21)18(4)17-12)16-15-9-7-8(19(22)23)5-6-10(9)20/h5-7,17,20H,1-4H3/b16-15+.
What are the key properties of 5-tert-butyl-4-[(2-hydroxy-5-nitrophenyl)diazenyl]-2-methyl-1H-pyrazol-3-one?
5-tert-butyl-4-[(2-hydroxy-5-nitrophenyl)diazenyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 319.32 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-[(2-hydroxy-5-nitrophenyl)diazenyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 135985786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).