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

C22H16N6O4 — CID 3109388

IUPAC4-[[5-(4-nitrophenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]benzamide
SMILESNC(=O)c1ccc(/N=N/c2c(-c3ccc([N+](=O)[O-])cc3)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C22H16N6O4/c23-21(29)15-6-10-16(11-7-15)24-25-20-19(14-8-12-18(13-9-14)28(31)32)26-27(22(20)30)17-4-2-1-3-5-17/h1-13,26H,(H2,23,29)/b25-24+
InChIKeyUDBQUUYFLUBCAA-OCOZRVBESA-N
MW428.41 g/mol
LogP4.26
Rot. Bonds6

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

4-[[5-(4-nitrophenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]benzamide (PubChem CID 3109388) has the molecular formula C22H16N6O4 and a molecular weight of 428.41 g/mol. Its IUPAC name is 4-[[5-(4-nitrophenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]benzamide.

Molecular Properties

Compound Name4-[[5-(4-nitrophenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]benzamide
PubChem CID3109388
Molecular FormulaC22H16N6O4
Molecular Weight428.41 g/mol
Exact Mass428.12
IUPAC Name4-[[5-(4-nitrophenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]benzamide
SMILESNC(=O)c1ccc(/N=N/c2c(-c3ccc([N+](=O)[O-])cc3)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C22H16N6O4/c23-21(29)15-6-10-16(11-7-15)24-25-20-19(14-8-12-18(13-9-14)28(31)32)26-27(22(20)30)17-4-2-1-3-5-17/h1-13,26H,(H2,23,29)/b25-24+
InChIKeyUDBQUUYFLUBCAA-OCOZRVBESA-N
XLogP4.26
TPSA148.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 54.26
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

2-(4-nitrophenyl)-5-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one
CID 3109396
4-[(2-bromophenyl)diazenyl]-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one
CID 3454304
2,5-diphenyl-4-[(4-phenyldiazenylphenyl)diazenyl]-1H-pyrazol-3-one
CID 3109349
4-[(2-chlorophenyl)diazenyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 3658316
4-[[2-(4-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid
CID 163347408
ethyl 4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzoate
CID 3109345
5-(4-nitrophenyl)-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide
CID 3897394
4-(1-benzothiophen-2-yldiazenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one
CID 3306096
4-[(4-chlorophenyl)diazenyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 3109320
4-[(2-benzoyl-4-chlorophenyl)diazenyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 3109422
4-nitroso-5-[4-(4-nitroso-3-oxo-2-phenyl-1H-pyrazol-5-yl)phenyl]-2-phenyl-1H-pyrazol-3-one
CID 139222390
methyl 4-[1-[2-(4-nitrophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate
CID 135687576

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-nitrophenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]benzamide?
The IUPAC name of 4-[[5-(4-nitrophenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]benzamide (CID 3109388) is 4-[[5-(4-nitrophenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]benzamide.
What is the SMILES notation for 4-[[5-(4-nitrophenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]benzamide?
The canonical SMILES for 4-[[5-(4-nitrophenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]benzamide is NC(=O)c1ccc(/N=N/c2c(-c3ccc([N+](=O)[O-])cc3)[nH]n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of 4-[[5-(4-nitrophenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]benzamide?
The InChIKey is UDBQUUYFLUBCAA-OCOZRVBESA-N. The full InChI is InChI=1S/C22H16N6O4/c23-21(29)15-6-10-16(11-7-15)24-25-20-19(14-8-12-18(13-9-14)28(31)32)26-27(22(20)30)17-4-2-1-3-5-17/h1-13,26H,(H2,23,29)/b25-24+.
What are the key properties of 4-[[5-(4-nitrophenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]benzamide?
4-[[5-(4-nitrophenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]benzamide has a molecular weight of 428.41 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-nitrophenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]benzamide is sourced from PubChem (CID 3109388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).