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

C16H14N6O6S — CID 135849774

IUPAC4-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide
SMILESCc1[nH]n(-c2ccc(S(N)(=O)=O)cc2)c(=O)c1/N=N/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H14N6O6S/c1-9-15(19-18-13-8-11(22(25)26)4-7-14(13)23)16(24)21(20-9)10-2-5-12(6-3-10)29(17,27)28/h2-8,20,23H,1H3,(H2,17,27,28)/b19-18+
InChIKeySVZJNWCVIOHDNO-VHEBQXMUSA-N
MW418.39 g/mol
LogP2.15
Rot. Bonds5

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

4-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide (PubChem CID 135849774) has the molecular formula C16H14N6O6S and a molecular weight of 418.39 g/mol. Its IUPAC name is 4-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide
PubChem CID135849774
Molecular FormulaC16H14N6O6S
Molecular Weight418.39 g/mol
Exact Mass418.07
IUPAC Name4-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide
SMILESCc1[nH]n(-c2ccc(S(N)(=O)=O)cc2)c(=O)c1/N=N/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H14N6O6S/c1-9-15(19-18-13-8-11(22(25)26)4-7-14(13)23)16(24)21(20-9)10-2-5-12(6-3-10)29(17,27)28/h2-8,20,23H,1H3,(H2,17,27,28)/b19-18+
InChIKeySVZJNWCVIOHDNO-VHEBQXMUSA-N
XLogP2.15
TPSA186.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 52.15
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'}

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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]benzenesulfonamide?
The IUPAC name of 4-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide (CID 135849774) is 4-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide is Cc1[nH]n(-c2ccc(S(N)(=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]benzenesulfonamide?
The InChIKey is SVZJNWCVIOHDNO-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H14N6O6S/c1-9-15(19-18-13-8-11(22(25)26)4-7-14(13)23)16(24)21(20-9)10-2-5-12(6-3-10)29(17,27)28/h2-8,20,23H,1H3,(H2,17,27,28)/b19-18+.
What are the key properties of 4-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide?
4-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide has a molecular weight of 418.39 g/mol, XLogP of 2.15, 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]benzenesulfonamide is sourced from PubChem (CID 135849774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).