3-[5-oxo-4-(4-sulfophenyl)pyrazol-3-yl]prop-2-ynoic acid

C12H6N2O6S — CID 87142464

IUPAC3-[5-oxo-4-(4-sulfophenyl)pyrazol-3-yl]prop-2-ynoic acid
SMILESO=C(O)C#CC1=C(c2ccc(S(=O)(=O)O)cc2)C(=O)N=N1
InChIInChI=1S/C12H6N2O6S/c15-10(16)6-5-9-11(12(17)14-13-9)7-1-3-8(4-2-7)21(18,19)20/h1-4H,(H,15,16)(H,18,19,20)
InChIKeyULLQEHHIQXBHKE-UHFFFAOYSA-N
MW306.26 g/mol
LogP0.72
Rot. Bonds2

About 3-[5-oxo-4-(4-sulfophenyl)pyrazol-3-yl]prop-2-ynoic acid

3-[5-oxo-4-(4-sulfophenyl)pyrazol-3-yl]prop-2-ynoic acid (PubChem CID 87142464) has the molecular formula C12H6N2O6S and a molecular weight of 306.26 g/mol. Its IUPAC name is 3-[5-oxo-4-(4-sulfophenyl)pyrazol-3-yl]prop-2-ynoic acid.

Molecular Properties

Compound Name3-[5-oxo-4-(4-sulfophenyl)pyrazol-3-yl]prop-2-ynoic acid
PubChem CID87142464
Molecular FormulaC12H6N2O6S
Molecular Weight306.26 g/mol
Exact Mass305.99
IUPAC Name3-[5-oxo-4-(4-sulfophenyl)pyrazol-3-yl]prop-2-ynoic acid
SMILESO=C(O)C#CC1=C(c2ccc(S(=O)(=O)O)cc2)C(=O)N=N1
InChIInChI=1S/C12H6N2O6S/c15-10(16)6-5-9-11(12(17)14-13-9)7-1-3-8(4-2-7)21(18,19)20/h1-4H,(H,15,16)(H,18,19,20)
InChIKeyULLQEHHIQXBHKE-UHFFFAOYSA-N
XLogP0.72
TPSA133.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

p-Sulfophenyl-3-methyl-5-pyrazolon
CID 21264845
Methyl(sulfophenyl) pyrazolone
CID 23323185
p-Sulphophenyl methyl pyrazolone
CID 154091264
4-(3-Methyl-5-oxopyrazol-4-yl)benzenesulfonamide
CID 19751025
4-(5-Oxopyrazol-3-yl)benzenesulfonic acid
CID 23342593
4-(3-Oxopyrazol-4-yl)benzenesulfonic acid
CID 53845069
3-(3-Methyl-5-oxopyrazol-4-yl)benzenesulfonic acid
CID 53868452
5-Oxo-4-(4-sulfophenyl)pyrazole-3-carboxylic acid
CID 57193995
4-(3,5-Disulfophenyl)-5-oxopyrazole-3-carboxylic acid
CID 87142467
3-[(3-Methyl-5-oxopyrazol-4-yl)methyl]benzenesulfonic acid
CID 87142690
4-[(3-Methyl-5-oxopyrazol-4-yl)methyl]benzenesulfonic acid
CID 87142699
4-(3-Methyl-5-oxopyrazol-4-yl)benzene-1,3-disulfonic acid
CID 87143004

Frequently Asked Questions

What is the IUPAC name of 3-[5-oxo-4-(4-sulfophenyl)pyrazol-3-yl]prop-2-ynoic acid?
The IUPAC name of 3-[5-oxo-4-(4-sulfophenyl)pyrazol-3-yl]prop-2-ynoic acid (CID 87142464) is 3-[5-oxo-4-(4-sulfophenyl)pyrazol-3-yl]prop-2-ynoic acid.
What is the SMILES notation for 3-[5-oxo-4-(4-sulfophenyl)pyrazol-3-yl]prop-2-ynoic acid?
The canonical SMILES for 3-[5-oxo-4-(4-sulfophenyl)pyrazol-3-yl]prop-2-ynoic acid is O=C(O)C#CC1=C(c2ccc(S(=O)(=O)O)cc2)C(=O)N=N1.
What is the InChIKey of 3-[5-oxo-4-(4-sulfophenyl)pyrazol-3-yl]prop-2-ynoic acid?
The InChIKey is ULLQEHHIQXBHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N2O6S/c15-10(16)6-5-9-11(12(17)14-13-9)7-1-3-8(4-2-7)21(18,19)20/h1-4H,(H,15,16)(H,18,19,20).
What are the key properties of 3-[5-oxo-4-(4-sulfophenyl)pyrazol-3-yl]prop-2-ynoic acid?
3-[5-oxo-4-(4-sulfophenyl)pyrazol-3-yl]prop-2-ynoic acid has a molecular weight of 306.26 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-oxo-4-(4-sulfophenyl)pyrazol-3-yl]prop-2-ynoic acid is sourced from PubChem (CID 87142464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).