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

C11H10N2O6S — CID 3018280

IUPAC2-[5-oxo-1-(4-sulfophenyl)-4H-pyrazol-3-yl]acetic acid
SMILESO=C(O)CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1
InChIInChI=1S/C11H10N2O6S/c14-10-5-7(6-11(15)16)12-13(10)8-1-3-9(4-2-8)20(17,18)19/h1-4H,5-6H2,(H,15,16)(H,17,18,19)
InChIKeyBQPLZHXIWFVFRH-UHFFFAOYSA-N
MW298.28 g/mol
LogP0.50
Rot. Bonds4

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

2-[5-oxo-1-(4-sulfophenyl)-4H-pyrazol-3-yl]acetic acid (PubChem CID 3018280) has the molecular formula C11H10N2O6S and a molecular weight of 298.28 g/mol. Its IUPAC name is 2-[5-oxo-1-(4-sulfophenyl)-4H-pyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-oxo-1-(4-sulfophenyl)-4H-pyrazol-3-yl]acetic acid
PubChem CID3018280
Molecular FormulaC11H10N2O6S
Molecular Weight298.28 g/mol
Exact Mass298.03
IUPAC Name2-[5-oxo-1-(4-sulfophenyl)-4H-pyrazol-3-yl]acetic acid
SMILESO=C(O)CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1
InChIInChI=1S/C11H10N2O6S/c14-10-5-7(6-11(15)16)12-13(10)8-1-3-9(4-2-8)20(17,18)19/h1-4H,5-6H2,(H,15,16)(H,17,18,19)
InChIKeyBQPLZHXIWFVFRH-UHFFFAOYSA-N
XLogP0.50
TPSA124.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid;nitrous acid
CID 141082764
sodium 4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
CID 162368120
2-(4-sulfophenyl)acetic acid
CID 5205069
[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]azanium
CID 143578396
5-(3-chloropropyl)-2-phenyl-4H-pyrazol-3-one
CID 10752332
2-(1-ethyl-5-oxo-4H-pyrazol-3-yl)acetic acid
CID 61264165
2-[1-(2-hydroxycyclohexyl)-5-oxo-4H-pyrazol-3-yl]acetic acid
CID 62713916
4-[(4R)-3-methyl-4-[[(4R)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]methyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 125126956
5-(1,1-dideuterioethyl)-2-phenyl-4H-pyrazol-3-one
CID 59366250
alumane;5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid
CID 175302839
Acid Yellow 23 Aluminium lake
CID 56843209
2-[4-(4-sulfophenyl)phenyl]acetic acid
CID 58150649

Frequently Asked Questions

What is the IUPAC name of 2-[5-oxo-1-(4-sulfophenyl)-4H-pyrazol-3-yl]acetic acid?
The IUPAC name of 2-[5-oxo-1-(4-sulfophenyl)-4H-pyrazol-3-yl]acetic acid (CID 3018280) is 2-[5-oxo-1-(4-sulfophenyl)-4H-pyrazol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-oxo-1-(4-sulfophenyl)-4H-pyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[5-oxo-1-(4-sulfophenyl)-4H-pyrazol-3-yl]acetic acid is O=C(O)CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1.
What is the InChIKey of 2-[5-oxo-1-(4-sulfophenyl)-4H-pyrazol-3-yl]acetic acid?
The InChIKey is BQPLZHXIWFVFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O6S/c14-10-5-7(6-11(15)16)12-13(10)8-1-3-9(4-2-8)20(17,18)19/h1-4H,5-6H2,(H,15,16)(H,17,18,19).
What are the key properties of 2-[5-oxo-1-(4-sulfophenyl)-4H-pyrazol-3-yl]acetic acid?
2-[5-oxo-1-(4-sulfophenyl)-4H-pyrazol-3-yl]acetic acid has a molecular weight of 298.28 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-oxo-1-(4-sulfophenyl)-4H-pyrazol-3-yl]acetic acid is sourced from PubChem (CID 3018280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).