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

C16H10F3N5O4 — CID 136927810

IUPAC4-[(2-hydroxy-5-nitrophenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1c(/N=N/c2cc([N+](=O)[O-])ccc2O)c(C(F)(F)F)[nH]n1-c1ccccc1
InChIInChI=1S/C16H10F3N5O4/c17-16(18,19)14-13(15(26)23(22-14)9-4-2-1-3-5-9)21-20-11-8-10(24(27)28)6-7-12(11)25/h1-8,22,25H/b21-20+
InChIKeyZEOZXGYOXYGTEE-QZQOTICOSA-N
MW393.28 g/mol
LogP4.21
Rot. Bonds4

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

4-[(2-hydroxy-5-nitrophenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 136927810) has the molecular formula C16H10F3N5O4 and a molecular weight of 393.28 g/mol. Its IUPAC name is 4-[(2-hydroxy-5-nitrophenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2-hydroxy-5-nitrophenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID136927810
Molecular FormulaC16H10F3N5O4
Molecular Weight393.28 g/mol
Exact Mass393.07
IUPAC Name4-[(2-hydroxy-5-nitrophenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1c(/N=N/c2cc([N+](=O)[O-])ccc2O)c(C(F)(F)F)[nH]n1-c1ccccc1
InChIInChI=1S/C16H10F3N5O4/c17-16(18,19)14-13(15(26)23(22-14)9-4-2-1-3-5-9)21-20-11-8-10(24(27)28)6-7-12(11)25/h1-8,22,25H/b21-20+
InChIKeyZEOZXGYOXYGTEE-QZQOTICOSA-N
XLogP4.21
TPSA125.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 54.21
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

5-methyl-4-[(2E)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-2-phenyl-1H-pyrazol-3-one
CID 174326
(z)-4-(2-Hydroxy-5-nitrophenyl)hydrazono-3-methyl-1-phenyl-1h-pyrazol-5(4h)-one
CID 4374203
1-Phenyl-3-methyl-4-(2'-hydroxy-4'-nitrophenylazo)-5-pyrazolone
CID 135564568
4-[(2-hydroxy-5-methyl-3-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135596604
2-(2-chlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
CID 135849767
3-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide
CID 148361923
(4Z)-4-{[(2-hydroxy-5-nitrophenyl)amino]methylidene}-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 3112360
4-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 4195625
4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 5079520
N-(4-Hydroxy-3-((2-hydroxy-3,5-dinitrophenyl)azo)phenyl)acetamide
CID 135666391
4-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide
CID 135849774
3-hydroxy-2-[(2-hydroxy-5-nitrophenyl)diazenyl]-N-phenylbut-2-enamide
CID 136104266

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-5-nitrophenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[(2-hydroxy-5-nitrophenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 136927810) is 4-[(2-hydroxy-5-nitrophenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2-hydroxy-5-nitrophenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2-hydroxy-5-nitrophenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one is O=c1c(/N=N/c2cc([N+](=O)[O-])ccc2O)c(C(F)(F)F)[nH]n1-c1ccccc1.
What is the InChIKey of 4-[(2-hydroxy-5-nitrophenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is ZEOZXGYOXYGTEE-QZQOTICOSA-N. The full InChI is InChI=1S/C16H10F3N5O4/c17-16(18,19)14-13(15(26)23(22-14)9-4-2-1-3-5-9)21-20-11-8-10(24(27)28)6-7-12(11)25/h1-8,22,25H/b21-20+.
What are the key properties of 4-[(2-hydroxy-5-nitrophenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
4-[(2-hydroxy-5-nitrophenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 393.28 g/mol, XLogP of 4.21, 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-nitrophenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 136927810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).