2-(5-methyl-4-oxo-3H-pyrazol-2-yl)benzene-1,4-disulfonic acid

C10H10N2O7S2 — CID 23334104

IUPAC2-(5-methyl-4-oxo-3H-pyrazol-2-yl)benzene-1,4-disulfonic acid
SMILESCC1=NN(c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)CC1=O
InChIInChI=1S/C10H10N2O7S2/c1-6-9(13)5-12(11-6)8-4-7(20(14,15)16)2-3-10(8)21(17,18)19/h2-4H,5H2,1H3,(H,14,15,16)(H,17,18,19)
InChIKeyAVLLMZBYEVONDX-UHFFFAOYSA-N
MW334.33 g/mol
LogP-0.05
Rot. Bonds3

About 2-(5-methyl-4-oxo-3H-pyrazol-2-yl)benzene-1,4-disulfonic acid

2-(5-methyl-4-oxo-3H-pyrazol-2-yl)benzene-1,4-disulfonic acid (PubChem CID 23334104) has the molecular formula C10H10N2O7S2 and a molecular weight of 334.33 g/mol. Its IUPAC name is 2-(5-methyl-4-oxo-3H-pyrazol-2-yl)benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-(5-methyl-4-oxo-3H-pyrazol-2-yl)benzene-1,4-disulfonic acid
PubChem CID23334104
Molecular FormulaC10H10N2O7S2
Molecular Weight334.33 g/mol
Exact Mass333.99
IUPAC Name2-(5-methyl-4-oxo-3H-pyrazol-2-yl)benzene-1,4-disulfonic acid
SMILESCC1=NN(c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)CC1=O
InChIInChI=1S/C10H10N2O7S2/c1-6-9(13)5-12(11-6)8-4-7(20(14,15)16)2-3-10(8)21(17,18)19/h2-4H,5H2,1H3,(H,14,15,16)(H,17,18,19)
InChIKeyAVLLMZBYEVONDX-UHFFFAOYSA-N
XLogP-0.05
TPSA141.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-4-oxo-3H-pyrazol-2-yl)benzene-1,4-disulfonic acid?
The IUPAC name of 2-(5-methyl-4-oxo-3H-pyrazol-2-yl)benzene-1,4-disulfonic acid (CID 23334104) is 2-(5-methyl-4-oxo-3H-pyrazol-2-yl)benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-(5-methyl-4-oxo-3H-pyrazol-2-yl)benzene-1,4-disulfonic acid?
The canonical SMILES for 2-(5-methyl-4-oxo-3H-pyrazol-2-yl)benzene-1,4-disulfonic acid is CC1=NN(c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)CC1=O.
What is the InChIKey of 2-(5-methyl-4-oxo-3H-pyrazol-2-yl)benzene-1,4-disulfonic acid?
The InChIKey is AVLLMZBYEVONDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O7S2/c1-6-9(13)5-12(11-6)8-4-7(20(14,15)16)2-3-10(8)21(17,18)19/h2-4H,5H2,1H3,(H,14,15,16)(H,17,18,19).
What are the key properties of 2-(5-methyl-4-oxo-3H-pyrazol-2-yl)benzene-1,4-disulfonic acid?
2-(5-methyl-4-oxo-3H-pyrazol-2-yl)benzene-1,4-disulfonic acid has a molecular weight of 334.33 g/mol, XLogP of -0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-4-oxo-3H-pyrazol-2-yl)benzene-1,4-disulfonic acid is sourced from PubChem (CID 23334104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).