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

C16H14N6O3 — CID 4047796

IUPAC5-amino-4-[(2-methyl-4-nitrophenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one
SMILESCc1cc([N+](=O)[O-])ccc1/N=N/c1c(N)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C16H14N6O3/c1-10-9-12(22(24)25)7-8-13(10)18-19-14-15(17)20-21(16(14)23)11-5-3-2-4-6-11/h2-9,20H,17H2,1H3/b19-18+
InChIKeyCROAHZBZORYJHI-VHEBQXMUSA-N
MW338.33 g/mol
LogP3.38
Rot. Bonds4

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

5-amino-4-[(2-methyl-4-nitrophenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one (PubChem CID 4047796) has the molecular formula C16H14N6O3 and a molecular weight of 338.33 g/mol. Its IUPAC name is 5-amino-4-[(2-methyl-4-nitrophenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-amino-4-[(2-methyl-4-nitrophenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one
PubChem CID4047796
Molecular FormulaC16H14N6O3
Molecular Weight338.33 g/mol
Exact Mass338.11
IUPAC Name5-amino-4-[(2-methyl-4-nitrophenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one
SMILESCc1cc([N+](=O)[O-])ccc1/N=N/c1c(N)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C16H14N6O3/c1-10-9-12(22(24)25)7-8-13(10)18-19-14-15(17)20-21(16(14)23)11-5-3-2-4-6-11/h2-9,20H,17H2,1H3/b19-18+
InChIKeyCROAHZBZORYJHI-VHEBQXMUSA-N
XLogP3.38
TPSA131.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 53.38
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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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[(2-methyl-4-nitrophenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-amino-4-[(2-methyl-4-nitrophenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one (CID 4047796) is 5-amino-4-[(2-methyl-4-nitrophenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-amino-4-[(2-methyl-4-nitrophenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-amino-4-[(2-methyl-4-nitrophenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one is Cc1cc([N+](=O)[O-])ccc1/N=N/c1c(N)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 5-amino-4-[(2-methyl-4-nitrophenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one?
The InChIKey is CROAHZBZORYJHI-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H14N6O3/c1-10-9-12(22(24)25)7-8-13(10)18-19-14-15(17)20-21(16(14)23)11-5-3-2-4-6-11/h2-9,20H,17H2,1H3/b19-18+.
What are the key properties of 5-amino-4-[(2-methyl-4-nitrophenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one?
5-amino-4-[(2-methyl-4-nitrophenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one has a molecular weight of 338.33 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[(2-methyl-4-nitrophenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 4047796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).