2-[[5-(2-hydroxyethylcarbamoyl)-3-oxo-1H-pyrazol-2-yl]methyl]benzenesulfonic acid

C13H15N3O6S — CID 54522853

IUPAC2-[[5-(2-hydroxyethylcarbamoyl)-3-oxo-1H-pyrazol-2-yl]methyl]benzenesulfonic acid
SMILESO=C(NCCO)c1cc(=O)n(Cc2ccccc2S(=O)(=O)O)[nH]1
InChIInChI=1S/C13H15N3O6S/c17-6-5-14-13(19)10-7-12(18)16(15-10)8-9-3-1-2-4-11(9)23(20,21)22/h1-4,7,15,17H,5-6,8H2,(H,14,19)(H,20,21,22)
InChIKeyYRBAGLCBHMQOGA-UHFFFAOYSA-N
MW341.35 g/mol
LogP-0.81
Rot. Bonds6

About 2-[[5-(2-hydroxyethylcarbamoyl)-3-oxo-1H-pyrazol-2-yl]methyl]benzenesulfonic acid

2-[[5-(2-hydroxyethylcarbamoyl)-3-oxo-1H-pyrazol-2-yl]methyl]benzenesulfonic acid (PubChem CID 54522853) has the molecular formula C13H15N3O6S and a molecular weight of 341.35 g/mol. Its IUPAC name is 2-[[5-(2-hydroxyethylcarbamoyl)-3-oxo-1H-pyrazol-2-yl]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[5-(2-hydroxyethylcarbamoyl)-3-oxo-1H-pyrazol-2-yl]methyl]benzenesulfonic acid
PubChem CID54522853
Molecular FormulaC13H15N3O6S
Molecular Weight341.35 g/mol
Exact Mass341.07
IUPAC Name2-[[5-(2-hydroxyethylcarbamoyl)-3-oxo-1H-pyrazol-2-yl]methyl]benzenesulfonic acid
SMILESO=C(NCCO)c1cc(=O)n(Cc2ccccc2S(=O)(=O)O)[nH]1
InChIInChI=1S/C13H15N3O6S/c17-6-5-14-13(19)10-7-12(18)16(15-10)8-9-3-1-2-4-11(9)23(20,21)22/h1-4,7,15,17H,5-6,8H2,(H,14,19)(H,20,21,22)
InChIKeyYRBAGLCBHMQOGA-UHFFFAOYSA-N
XLogP-0.81
TPSA141.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]methyl]benzenesulfonic acid
CID 139635488
4-[(3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 19994037
2-[[5-(2-methylpropylcarbamoyl)-3-oxo-1H-pyrazol-2-yl]methyl]benzenesulfonic acid
CID 23047092
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-Carboxy-1-(4-Sulfobenzyl)pyrazoline-5-one
CID 54427297
3-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 87142689
4-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 87142698
2-[[5-(2-Hydroxyethylcarbamoyl)-1,3-dihydropyrazol-2-yl]methyl]benzenesulfonic acid
CID 88424180
2-[(3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 88634187
2-[(5-cyano-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 139635485

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-hydroxyethylcarbamoyl)-3-oxo-1H-pyrazol-2-yl]methyl]benzenesulfonic acid?
The IUPAC name of 2-[[5-(2-hydroxyethylcarbamoyl)-3-oxo-1H-pyrazol-2-yl]methyl]benzenesulfonic acid (CID 54522853) is 2-[[5-(2-hydroxyethylcarbamoyl)-3-oxo-1H-pyrazol-2-yl]methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[5-(2-hydroxyethylcarbamoyl)-3-oxo-1H-pyrazol-2-yl]methyl]benzenesulfonic acid?
The canonical SMILES for 2-[[5-(2-hydroxyethylcarbamoyl)-3-oxo-1H-pyrazol-2-yl]methyl]benzenesulfonic acid is O=C(NCCO)c1cc(=O)n(Cc2ccccc2S(=O)(=O)O)[nH]1.
What is the InChIKey of 2-[[5-(2-hydroxyethylcarbamoyl)-3-oxo-1H-pyrazol-2-yl]methyl]benzenesulfonic acid?
The InChIKey is YRBAGLCBHMQOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O6S/c17-6-5-14-13(19)10-7-12(18)16(15-10)8-9-3-1-2-4-11(9)23(20,21)22/h1-4,7,15,17H,5-6,8H2,(H,14,19)(H,20,21,22).
What are the key properties of 2-[[5-(2-hydroxyethylcarbamoyl)-3-oxo-1H-pyrazol-2-yl]methyl]benzenesulfonic acid?
2-[[5-(2-hydroxyethylcarbamoyl)-3-oxo-1H-pyrazol-2-yl]methyl]benzenesulfonic acid has a molecular weight of 341.35 g/mol, XLogP of -0.81, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-hydroxyethylcarbamoyl)-3-oxo-1H-pyrazol-2-yl]methyl]benzenesulfonic acid is sourced from PubChem (CID 54522853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).