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

C21H14BrN5O3 — CID 3454304

IUPAC4-[(2-bromophenyl)diazenyl]-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one
SMILESO=c1c(/N=N/c2ccccc2Br)c(-c2ccc([N+](=O)[O-])cc2)[nH]n1-c1ccccc1
InChIInChI=1S/C21H14BrN5O3/c22-17-8-4-5-9-18(17)23-24-20-19(14-10-12-16(13-11-14)27(29)30)25-26(21(20)28)15-6-2-1-3-7-15/h1-13,25H/b24-23+
InChIKeyMOXRDKHXEQPPDC-WCWDXBQESA-N
MW464.28 g/mol
LogP5.92
Rot. Bonds5

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

4-[(2-bromophenyl)diazenyl]-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one (PubChem CID 3454304) has the molecular formula C21H14BrN5O3 and a molecular weight of 464.28 g/mol. Its IUPAC name is 4-[(2-bromophenyl)diazenyl]-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2-bromophenyl)diazenyl]-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one
PubChem CID3454304
Molecular FormulaC21H14BrN5O3
Molecular Weight464.28 g/mol
Exact Mass463.03
IUPAC Name4-[(2-bromophenyl)diazenyl]-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one
SMILESO=c1c(/N=N/c2ccccc2Br)c(-c2ccc([N+](=O)[O-])cc2)[nH]n1-c1ccccc1
InChIInChI=1S/C21H14BrN5O3/c22-17-8-4-5-9-18(17)23-24-20-19(14-10-12-16(13-11-14)27(29)30)25-26(21(20)28)15-6-2-1-3-7-15/h1-13,25H/b24-23+
InChIKeyMOXRDKHXEQPPDC-WCWDXBQESA-N
XLogP5.92
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.28
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[(2-chlorophenyl)diazenyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 3658316
2-(4-nitrophenyl)-5-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one
CID 3109396
4-[(2-bromophenyl)diazenyl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazole-2-carbothioamide
CID 5201654
4-(1-benzothiophen-2-yldiazenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one
CID 3306096
4-[(2-bromophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one
CID 3298903
4-[[5-(4-nitrophenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]benzamide
CID 3109388
5-amino-4-[(2-bromo-5-nitrophenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one
CID 1180572
4-[(2-benzoyl-4-chlorophenyl)diazenyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 3109422
4-[(2-methoxyphenyl)diazenyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 5238721
4-nitroso-5-[4-(4-nitroso-3-oxo-2-phenyl-1H-pyrazol-5-yl)phenyl]-2-phenyl-1H-pyrazol-3-one
CID 139222390
2,5-diphenyl-4-[(4-phenyldiazenylphenyl)diazenyl]-1H-pyrazol-3-one
CID 3109349
4-[(2-bromophenyl)diazenyl]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-1H-pyrazol-3-one
CID 2849746

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)diazenyl]-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(2-bromophenyl)diazenyl]-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one (CID 3454304) is 4-[(2-bromophenyl)diazenyl]-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2-bromophenyl)diazenyl]-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2-bromophenyl)diazenyl]-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one is O=c1c(/N=N/c2ccccc2Br)c(-c2ccc([N+](=O)[O-])cc2)[nH]n1-c1ccccc1.
What is the InChIKey of 4-[(2-bromophenyl)diazenyl]-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one?
The InChIKey is MOXRDKHXEQPPDC-WCWDXBQESA-N. The full InChI is InChI=1S/C21H14BrN5O3/c22-17-8-4-5-9-18(17)23-24-20-19(14-10-12-16(13-11-14)27(29)30)25-26(21(20)28)15-6-2-1-3-7-15/h1-13,25H/b24-23+.
What are the key properties of 4-[(2-bromophenyl)diazenyl]-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one?
4-[(2-bromophenyl)diazenyl]-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one has a molecular weight of 464.28 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)diazenyl]-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 3454304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).