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

C17H15N5O6S — CID 135727364

IUPAC4-[(2-hydroxy-5-methylsulfonyl-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1cc(S(C)(=O)=O)c([N+](=O)[O-])cc1O
InChIInChI=1S/C17H15N5O6S/c1-10-16(17(24)21(20-10)11-6-4-3-5-7-11)19-18-12-8-15(29(2,27)28)13(22(25)26)9-14(12)23/h3-9,20,23H,1-2H3/b19-18+
InChIKeyUVHVBGROBYBNBI-VHEBQXMUSA-N
MW417.40 g/mol
LogP2.91
Rot. Bonds5

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

4-[(2-hydroxy-5-methylsulfonyl-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 135727364) has the molecular formula C17H15N5O6S and a molecular weight of 417.40 g/mol. Its IUPAC name is 4-[(2-hydroxy-5-methylsulfonyl-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2-hydroxy-5-methylsulfonyl-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID135727364
Molecular FormulaC17H15N5O6S
Molecular Weight417.40 g/mol
Exact Mass417.07
IUPAC Name4-[(2-hydroxy-5-methylsulfonyl-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1cc(S(C)(=O)=O)c([N+](=O)[O-])cc1O
InChIInChI=1S/C17H15N5O6S/c1-10-16(17(24)21(20-10)11-6-4-3-5-7-11)19-18-12-8-15(29(2,27)28)13(22(25)26)9-14(12)23/h3-9,20,23H,1-2H3/b19-18+
InChIKeyUVHVBGROBYBNBI-VHEBQXMUSA-N
XLogP2.91
TPSA160.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 4-[(2-hydroxy-5-methylsulfonyl-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(2-hydroxy-5-methylsulfonyl-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 135727364) is 4-[(2-hydroxy-5-methylsulfonyl-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2-hydroxy-5-methylsulfonyl-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2-hydroxy-5-methylsulfonyl-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1cc(S(C)(=O)=O)c([N+](=O)[O-])cc1O.
What is the InChIKey of 4-[(2-hydroxy-5-methylsulfonyl-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is UVHVBGROBYBNBI-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H15N5O6S/c1-10-16(17(24)21(20-10)11-6-4-3-5-7-11)19-18-12-8-15(29(2,27)28)13(22(25)26)9-14(12)23/h3-9,20,23H,1-2H3/b19-18+.
What are the key properties of 4-[(2-hydroxy-5-methylsulfonyl-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[(2-hydroxy-5-methylsulfonyl-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 417.40 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-5-methylsulfonyl-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 135727364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).