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

C10H10N2O4S — CID 23318244

IUPAC3-[(3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
SMILESO=c1cc[nH]n1Cc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C10H10N2O4S/c13-10-4-5-11-12(10)7-8-2-1-3-9(6-8)17(14,15)16/h1-6,11H,7H2,(H,14,15,16)
InChIKeyMKDSCEOHXYNGHB-UHFFFAOYSA-N
MW254.27 g/mol
LogP0.47
Rot. Bonds3

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

3-[(3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid (PubChem CID 23318244) has the molecular formula C10H10N2O4S and a molecular weight of 254.27 g/mol. Its IUPAC name is 3-[(3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[(3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
PubChem CID23318244
Molecular FormulaC10H10N2O4S
Molecular Weight254.27 g/mol
Exact Mass254.04
IUPAC Name3-[(3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
SMILESO=c1cc[nH]n1Cc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C10H10N2O4S/c13-10-4-5-11-12(10)7-8-2-1-3-9(6-8)17(14,15)16/h1-6,11H,7H2,(H,14,15,16)
InChIKeyMKDSCEOHXYNGHB-UHFFFAOYSA-N
XLogP0.47
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
4-[(3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 19994037
(3-oxo-1H-pyrazol-2-yl)-phenylmethanesulfonic acid
CID 20436270
3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)propane-1-sulfonic acid
CID 21396873
2-[[5-(2-methylpropylcarbamoyl)-3-oxo-1H-pyrazol-2-yl]methyl]benzenesulfonic acid
CID 23047092
2-benzyl-3-oxo-1H-pyrazole-4-sulfonic acid
CID 23323176
N-[3-oxo-2-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1H-pyrazol-5-yl]methanesulfonamide
CID 23545063
(2-benzyl-3-oxo-1H-pyrazol-5-yl)methanesulfonic acid
CID 54008981
3-Carboxy-1-(2-sulfobenzyl)pyrazoline-5-one
CID 54065715
3-Carboxy-1-(4-Sulfobenzyl)pyrazoline-5-one
CID 54427297
3-(2-Hydroxyethylcarbamoyl)-1-(2-sulfobenzyl)pyrazoline-5-one
CID 54522853

Frequently Asked Questions

What is the IUPAC name of 3-[(3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid?
The IUPAC name of 3-[(3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid (CID 23318244) is 3-[(3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid.
What is the SMILES notation for 3-[(3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid?
The canonical SMILES for 3-[(3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid is O=c1cc[nH]n1Cc1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-[(3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid?
The InChIKey is MKDSCEOHXYNGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4S/c13-10-4-5-11-12(10)7-8-2-1-3-9(6-8)17(14,15)16/h1-6,11H,7H2,(H,14,15,16).
What are the key properties of 3-[(3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid?
3-[(3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid has a molecular weight of 254.27 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid is sourced from PubChem (CID 23318244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).