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

C17H15N5O4 — CID 135596604

IUPAC4-[(2-hydroxy-5-methyl-3-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1cc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15N5O4/c1-10-8-13(16(23)14(9-10)22(25)26)18-19-15-11(2)20-21(17(15)24)12-6-4-3-5-7-12/h3-9,20,23H,1-2H3/b19-18+
InChIKeyBHLAWRCVDMVBIB-VHEBQXMUSA-N
MW353.34 g/mol
LogP3.81
Rot. Bonds4

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

4-[(2-hydroxy-5-methyl-3-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 135596604) has the molecular formula C17H15N5O4 and a molecular weight of 353.34 g/mol. Its IUPAC name is 4-[(2-hydroxy-5-methyl-3-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2-hydroxy-5-methyl-3-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID135596604
Molecular FormulaC17H15N5O4
Molecular Weight353.34 g/mol
Exact Mass353.11
IUPAC Name4-[(2-hydroxy-5-methyl-3-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1cc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15N5O4/c1-10-8-13(16(23)14(9-10)22(25)26)18-19-15-11(2)20-21(17(15)24)12-6-4-3-5-7-12/h3-9,20,23H,1-2H3/b19-18+
InChIKeyBHLAWRCVDMVBIB-VHEBQXMUSA-N
XLogP3.81
TPSA125.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.81
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

Mordant Brown 24
CID 3865782
(z)-4-(2-Hydroxy-5-nitrophenyl)hydrazono-3-methyl-1-phenyl-1h-pyrazol-5(4h)-one
CID 4374203
(4E)-4-{[(2-hydroxy-3,5-dinitrophenyl)amino]methylidene}-5-methyl-2-(2-methylphenyl)-2,4-dihydro-3H-pyrazol-3-one
CID 3917001
Acetamide, N-(2-hydroxy-3-(2-(2-hydroxy-5-nitrophenyl)diazenyl)-5-methylphenyl)-
CID 135601372
4-{[(E)-(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]amino}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 1042071
(E)-4-((4-hydroxy-3-nitrobenzylidene)amino)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one
CID 1424745
(4Z)-1-(4-fluorophenyl)-4-(2-hydroxy-3-nitrobenzylidene)pyrazolidine-3,5-dione
CID 881929
4-[(2-hydroxy-5-nitrophenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 136927810
4-[4-[(2-hydroxy-5-methyl-3-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 165360829
(4Z)-4-[(4-hydroxy-3-nitrophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 2298734
4-[(6-Hydroxy-5-nitro-M-tolyl)azo]-3-methyl-1-phenyl-2-pyrazolin-5-one
CID 85912
1-(4-Fluorophenyl)-4-[(4-hydroxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 876069

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-5-methyl-3-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(2-hydroxy-5-methyl-3-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 135596604) is 4-[(2-hydroxy-5-methyl-3-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2-hydroxy-5-methyl-3-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2-hydroxy-5-methyl-3-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is Cc1cc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2-hydroxy-5-methyl-3-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is BHLAWRCVDMVBIB-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H15N5O4/c1-10-8-13(16(23)14(9-10)22(25)26)18-19-15-11(2)20-21(17(15)24)12-6-4-3-5-7-12/h3-9,20,23H,1-2H3/b19-18+.
What are the key properties of 4-[(2-hydroxy-5-methyl-3-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[(2-hydroxy-5-methyl-3-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 353.34 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-5-methyl-3-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 135596604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).