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

C21H16N4O4S — CID 3995719

IUPAC4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzenesulfonic acid
SMILESO=c1c(/N=N/c2ccc(S(=O)(=O)O)cc2)c(-c2ccccc2)[nH]n1-c1ccccc1
InChIInChI=1S/C21H16N4O4S/c26-21-20(23-22-16-11-13-18(14-12-16)30(27,28)29)19(15-7-3-1-4-8-15)24-25(21)17-9-5-2-6-10-17/h1-14,24H,(H,27,28,29)/b23-22+
InChIKeyMVNZCEHDFHOTCM-GHVJWSGMSA-N
MW420.45 g/mol
LogP4.49
Rot. Bonds5

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

4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzenesulfonic acid (PubChem CID 3995719) has the molecular formula C21H16N4O4S and a molecular weight of 420.45 g/mol. Its IUPAC name is 4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzenesulfonic acid
PubChem CID3995719
Molecular FormulaC21H16N4O4S
Molecular Weight420.45 g/mol
Exact Mass420.09
IUPAC Name4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzenesulfonic acid
SMILESO=c1c(/N=N/c2ccc(S(=O)(=O)O)cc2)c(-c2ccccc2)[nH]n1-c1ccccc1
InChIInChI=1S/C21H16N4O4S/c26-21-20(23-22-16-11-13-18(14-12-16)30(27,28)29)19(15-7-3-1-4-8-15)24-25(21)17-9-5-2-6-10-17/h1-14,24H,(H,27,28,29)/b23-22+
InChIKeyMVNZCEHDFHOTCM-GHVJWSGMSA-N
XLogP4.49
TPSA116.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 54.49
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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Frequently Asked Questions

What is the IUPAC name of 4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzenesulfonic acid?
The IUPAC name of 4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzenesulfonic acid (CID 3995719) is 4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzenesulfonic acid is O=c1c(/N=N/c2ccc(S(=O)(=O)O)cc2)c(-c2ccccc2)[nH]n1-c1ccccc1.
What is the InChIKey of 4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzenesulfonic acid?
The InChIKey is MVNZCEHDFHOTCM-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H16N4O4S/c26-21-20(23-22-16-11-13-18(14-12-16)30(27,28)29)19(15-7-3-1-4-8-15)24-25(21)17-9-5-2-6-10-17/h1-14,24H,(H,27,28,29)/b23-22+.
What are the key properties of 4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzenesulfonic acid?
4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzenesulfonic acid has a molecular weight of 420.45 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 3995719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).