4-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid

C16H13N5O7S — CID 4195625

IUPAC4-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
SMILESCc1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1/N=N/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H13N5O7S/c1-9-15(18-17-13-8-11(21(24)25)4-7-14(13)22)16(23)20(19-9)10-2-5-12(6-3-10)29(26,27)28/h2-8,19,22H,1H3,(H,26,27,28)/b18-17+
InChIKeyUIRTWTSDHJNUOK-ISLYRVAYSA-N
MW419.38 g/mol
LogP2.75
Rot. Bonds5

About 4-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid

4-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid (PubChem CID 4195625) has the molecular formula C16H13N5O7S and a molecular weight of 419.38 g/mol. Its IUPAC name is 4-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
PubChem CID4195625
Molecular FormulaC16H13N5O7S
Molecular Weight419.38 g/mol
Exact Mass419.05
IUPAC Name4-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
SMILESCc1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1/N=N/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H13N5O7S/c1-9-15(18-17-13-8-11(21(24)25)4-7-14(13)22)16(23)20(19-9)10-2-5-12(6-3-10)29(26,27)28/h2-8,19,22H,1H3,(H,26,27,28)/b18-17+
InChIKeyUIRTWTSDHJNUOK-ISLYRVAYSA-N
XLogP2.75
TPSA180.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 52.75
H-Bond Donors ≤ 53
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?
The IUPAC name of 4-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid (CID 4195625) is 4-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?
The canonical SMILES for 4-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid is Cc1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1/N=N/c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 4-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?
The InChIKey is UIRTWTSDHJNUOK-ISLYRVAYSA-N. The full InChI is InChI=1S/C16H13N5O7S/c1-9-15(18-17-13-8-11(21(24)25)4-7-14(13)22)16(23)20(19-9)10-2-5-12(6-3-10)29(26,27)28/h2-8,19,22H,1H3,(H,26,27,28)/b18-17+.
What are the key properties of 4-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?
4-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid has a molecular weight of 419.38 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid is sourced from PubChem (CID 4195625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).