3-oxo-2-[(4-sulfophenyl)methyl]-1H-pyrazole-5-carboxylic acid

C11H10N2O6S — CID 54427297

IUPAC3-oxo-2-[(4-sulfophenyl)methyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(=O)n(Cc2ccc(S(=O)(=O)O)cc2)[nH]1
InChIInChI=1S/C11H10N2O6S/c14-10-5-9(11(15)16)12-13(10)6-7-1-3-8(4-2-7)20(17,18)19/h1-5,12H,6H2,(H,15,16)(H,17,18,19)
InChIKeyWEZYRVSHYXWMLL-UHFFFAOYSA-N
MW298.28 g/mol
LogP0.17
Rot. Bonds4

About 3-oxo-2-[(4-sulfophenyl)methyl]-1H-pyrazole-5-carboxylic acid

3-oxo-2-[(4-sulfophenyl)methyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 54427297) has the molecular formula C11H10N2O6S and a molecular weight of 298.28 g/mol. Its IUPAC name is 3-oxo-2-[(4-sulfophenyl)methyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-oxo-2-[(4-sulfophenyl)methyl]-1H-pyrazole-5-carboxylic acid
PubChem CID54427297
Molecular FormulaC11H10N2O6S
Molecular Weight298.28 g/mol
Exact Mass298.03
IUPAC Name3-oxo-2-[(4-sulfophenyl)methyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(=O)n(Cc2ccc(S(=O)(=O)O)cc2)[nH]1
InChIInChI=1S/C11H10N2O6S/c14-10-5-9(11(15)16)12-13(10)6-7-1-3-8(4-2-7)20(17,18)19/h1-5,12H,6H2,(H,15,16)(H,17,18,19)
InChIKeyWEZYRVSHYXWMLL-UHFFFAOYSA-N
XLogP0.17
TPSA129.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 50.17
H-Bond Donors ≤ 53
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-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]benzenesulfonic acid
CID 54040389
2-[[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]methyl]benzenesulfonic acid
CID 139635488
2-benzyl-3-oxo-1H-pyrazole-5-carboxylic acid
CID 12251625
4-[(3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 19994037
3-[(3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 23318244
3-Ethoxycarbonyl-1-(2-sulfobenzyl)-pyrazolin-5-one
CID 53910740
3-Carboxy-1-(2-sulfobenzyl)pyrazoline-5-one
CID 54065715
3-oxo-2-[2-(4-sulfophenyl)ethyl]-1H-pyrazole-5-carboxylic acid
CID 54193013
4-[(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)methyl]benzene-1,3-disulfonic acid
CID 54354420
2-[(2,4-disulfophenyl)methyl]-3-oxo-1H-pyrazole-5-carboxylic acid
CID 54377077
3-(2-Hydroxyethylcarbamoyl)-1-(2-sulfobenzyl)pyrazoline-5-one
CID 54522853
3-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 87142689

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-[(4-sulfophenyl)methyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-oxo-2-[(4-sulfophenyl)methyl]-1H-pyrazole-5-carboxylic acid (CID 54427297) is 3-oxo-2-[(4-sulfophenyl)methyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-oxo-2-[(4-sulfophenyl)methyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-oxo-2-[(4-sulfophenyl)methyl]-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(=O)n(Cc2ccc(S(=O)(=O)O)cc2)[nH]1.
What is the InChIKey of 3-oxo-2-[(4-sulfophenyl)methyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is WEZYRVSHYXWMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O6S/c14-10-5-9(11(15)16)12-13(10)6-7-1-3-8(4-2-7)20(17,18)19/h1-5,12H,6H2,(H,15,16)(H,17,18,19).
What are the key properties of 3-oxo-2-[(4-sulfophenyl)methyl]-1H-pyrazole-5-carboxylic acid?
3-oxo-2-[(4-sulfophenyl)methyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 298.28 g/mol, XLogP of 0.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-[(4-sulfophenyl)methyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 54427297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).