4-(3-oxo-4-phenyldiazenyl-5-propan-2-yl-1H-pyrazol-2-yl)benzenesulfonic acid

C18H18N4O4S — CID 155629686

IUPAC4-(3-oxo-4-phenyldiazenyl-5-propan-2-yl-1H-pyrazol-2-yl)benzenesulfonic acid
SMILESCC(C)c1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1/N=N/c1ccccc1
InChIInChI=1S/C18H18N4O4S/c1-12(2)16-17(20-19-13-6-4-3-5-7-13)18(23)22(21-16)14-8-10-15(11-9-14)27(24,25)26/h3-12,21H,1-2H3,(H,24,25,26)/b20-19+
InChIKeyBIHMKZWZUHCGLP-FMQUCBEESA-N
MW386.43 g/mol
LogP3.95
Rot. Bonds5

About 4-(3-oxo-4-phenyldiazenyl-5-propan-2-yl-1H-pyrazol-2-yl)benzenesulfonic acid

4-(3-oxo-4-phenyldiazenyl-5-propan-2-yl-1H-pyrazol-2-yl)benzenesulfonic acid (PubChem CID 155629686) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is 4-(3-oxo-4-phenyldiazenyl-5-propan-2-yl-1H-pyrazol-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(3-oxo-4-phenyldiazenyl-5-propan-2-yl-1H-pyrazol-2-yl)benzenesulfonic acid
PubChem CID155629686
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name4-(3-oxo-4-phenyldiazenyl-5-propan-2-yl-1H-pyrazol-2-yl)benzenesulfonic acid
SMILESCC(C)c1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1/N=N/c1ccccc1
InChIInChI=1S/C18H18N4O4S/c1-12(2)16-17(20-19-13-6-4-3-5-7-13)18(23)22(21-16)14-8-10-15(11-9-14)27(24,25)26/h3-12,21H,1-2H3,(H,24,25,26)/b20-19+
InChIKeyBIHMKZWZUHCGLP-FMQUCBEESA-N
XLogP3.95
TPSA116.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 135564870
2-(4-fluorophenyl)-4-phenyldiazenyl-5-(1,2,3-trihydroxypropyl)-1H-pyrazol-3-one
CID 3362203
[2,3-diacetyloxy-3-(3-oxo-2-phenyl-4-phenyldiazenyl-1H-pyrazol-5-yl)propyl] acetate
CID 3841169
5-methyl-2-[[3-oxo-5-phenyl-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 135979722
2,5-diphenyl-4-[(4-phenyldiazenylphenyl)diazenyl]-1H-pyrazol-3-one
CID 3109349
4-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 20652654
4-[(4-hydroxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 811786
trialuminum;tris(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate)
CID 159435523
tetrakis(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate);tris(titanium(4+))
CID 161491442
4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]phenolate
CID 136901535
5-[(4-bromophenyl)-sulfanylmethyl]-4-[(4-methylphenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one
CID 135853892
4-[[2-(4-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid
CID 163347408

Frequently Asked Questions

What is the IUPAC name of 4-(3-oxo-4-phenyldiazenyl-5-propan-2-yl-1H-pyrazol-2-yl)benzenesulfonic acid?
The IUPAC name of 4-(3-oxo-4-phenyldiazenyl-5-propan-2-yl-1H-pyrazol-2-yl)benzenesulfonic acid (CID 155629686) is 4-(3-oxo-4-phenyldiazenyl-5-propan-2-yl-1H-pyrazol-2-yl)benzenesulfonic acid.
What is the SMILES notation for 4-(3-oxo-4-phenyldiazenyl-5-propan-2-yl-1H-pyrazol-2-yl)benzenesulfonic acid?
The canonical SMILES for 4-(3-oxo-4-phenyldiazenyl-5-propan-2-yl-1H-pyrazol-2-yl)benzenesulfonic acid is CC(C)c1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1/N=N/c1ccccc1.
What is the InChIKey of 4-(3-oxo-4-phenyldiazenyl-5-propan-2-yl-1H-pyrazol-2-yl)benzenesulfonic acid?
The InChIKey is BIHMKZWZUHCGLP-FMQUCBEESA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-12(2)16-17(20-19-13-6-4-3-5-7-13)18(23)22(21-16)14-8-10-15(11-9-14)27(24,25)26/h3-12,21H,1-2H3,(H,24,25,26)/b20-19+.
What are the key properties of 4-(3-oxo-4-phenyldiazenyl-5-propan-2-yl-1H-pyrazol-2-yl)benzenesulfonic acid?
4-(3-oxo-4-phenyldiazenyl-5-propan-2-yl-1H-pyrazol-2-yl)benzenesulfonic acid has a molecular weight of 386.43 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxo-4-phenyldiazenyl-5-propan-2-yl-1H-pyrazol-2-yl)benzenesulfonic acid is sourced from PubChem (CID 155629686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).