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

C16H14N4O7S2 — CID 135564870

IUPAC4-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
SMILESCc1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1/N=N/c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C16H14N4O7S2/c1-10-15(18-17-11-2-6-13(7-3-11)28(22,23)24)16(21)20(19-10)12-4-8-14(9-5-12)29(25,26)27/h2-9,19H,1H3,(H,22,23,24)(H,25,26,27)/b18-17+
InChIKeyNPPOMUXYYMMPSB-ISLYRVAYSA-N
MW438.44 g/mol
LogP2.38
Rot. Bonds5

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

4-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid (PubChem CID 135564870) has the molecular formula C16H14N4O7S2 and a molecular weight of 438.44 g/mol. Its IUPAC name is 4-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
PubChem CID135564870
Molecular FormulaC16H14N4O7S2
Molecular Weight438.44 g/mol
Exact Mass438.03
IUPAC Name4-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
SMILESCc1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1/N=N/c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C16H14N4O7S2/c1-10-15(18-17-11-2-6-13(7-3-11)28(22,23)24)16(21)20(19-10)12-4-8-14(9-5-12)29(25,26)27/h2-9,19H,1H3,(H,22,23,24)(H,25,26,27)/b18-17+
InChIKeyNPPOMUXYYMMPSB-ISLYRVAYSA-N
XLogP2.38
TPSA171.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]phenolate
CID 136901535
4-(3-oxo-4-phenyldiazenyl-5-propan-2-yl-1H-pyrazol-2-yl)benzenesulfonic acid
CID 155629686
4-chloro-3-[4-[(4-hydroxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 136768381
4-[(4-hydroxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 811786
4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-6-sulfobenzoic acid
CID 135783339
hydron;iron;tris(2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-nitrophenolate)
CID 163360267
sodium 4-[5-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
CID 135564885
4-[(4-ethylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135604011
4-[4-[[2-methoxy-5-methyl-4-(2-sulfoethylsulfonyl)phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 135790034
4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzonitrile
CID 3109451
4-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 20652654
4-[4-[[4-[[4-hydroxy-3-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]phenyl]sulfonylamino]phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 165339966

Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid?
The IUPAC name of 4-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid (CID 135564870) is 4-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid is Cc1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1/N=N/c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid?
The InChIKey is NPPOMUXYYMMPSB-ISLYRVAYSA-N. The full InChI is InChI=1S/C16H14N4O7S2/c1-10-15(18-17-11-2-6-13(7-3-11)28(22,23)24)16(21)20(19-10)12-4-8-14(9-5-12)29(25,26)27/h2-9,19H,1H3,(H,22,23,24)(H,25,26,27)/b18-17+.
What are the key properties of 4-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid?
4-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid has a molecular weight of 438.44 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 135564870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).