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

C26H42N2O4S — CID 54373489

IUPAC4-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCc1cc(=O)n(-c2ccc(S(=O)(=O)O)cc2)[nH]1
InChIInChI=1S/C26H42N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-22-26(29)28(27-23)24-18-20-25(21-19-24)33(30,31)32/h18-22,27H,2-17H2,1H3,(H,30,31,32)
InChIKeyUUVYZNJHSXHTOW-UHFFFAOYSA-N
MW478.70 g/mol
LogP6.83
Rot. Bonds18

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

4-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid (PubChem CID 54373489) has the molecular formula C26H42N2O4S and a molecular weight of 478.70 g/mol. Its IUPAC name is 4-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
PubChem CID54373489
Molecular FormulaC26H42N2O4S
Molecular Weight478.70 g/mol
Exact Mass478.29
IUPAC Name4-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCc1cc(=O)n(-c2ccc(S(=O)(=O)O)cc2)[nH]1
InChIInChI=1S/C26H42N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-22-26(29)28(27-23)24-18-20-25(21-19-24)33(30,31)32/h18-22,27H,2-17H2,1H3,(H,30,31,32)
InChIKeyUUVYZNJHSXHTOW-UHFFFAOYSA-N
XLogP6.83
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.70
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(3-oxo-5-pentyl-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid
CID 22755175
2-(4-pentan-2-ylphenyl)-5-pentyl-1H-pyrazol-3-one
CID 20559293
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-heptacosylbenzenesulfonic acid
CID 101306334
2-(4-ethoxyphenoxy)-5-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonate
CID 91971085
sodium;4-hexadecylbenzenesulfonic acid;hydride
CID 173423984
sodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid
CID 22053348
4-[5-(butylcarbamoylamino)-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid;N,N-diethylethanamine
CID 86736833
4-dodecylbenzenesulfonic acid;2-methylpropan-2-amine
CID 159295990
5-pentyl-2-pyridin-2-yl-1H-pyrazol-3-one
CID 18780322
6-tridecylnaphthalene-2-sulfonic acid
CID 101315100

Frequently Asked Questions

What is the IUPAC name of 4-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
The IUPAC name of 4-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid (CID 54373489) is 4-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid.
What is the SMILES notation for 4-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
The canonical SMILES for 4-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid is CCCCCCCCCCCCCCCCCc1cc(=O)n(-c2ccc(S(=O)(=O)O)cc2)[nH]1.
What is the InChIKey of 4-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
The InChIKey is UUVYZNJHSXHTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-22-26(29)28(27-23)24-18-20-25(21-19-24)33(30,31)32/h18-22,27H,2-17H2,1H3,(H,30,31,32).
What are the key properties of 4-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
4-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid has a molecular weight of 478.70 g/mol, XLogP of 6.83, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid is sourced from PubChem (CID 54373489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).