4-(3-methyl-5-oxopyrazol-4-yl)benzene-1,3-disulfonic acid

C10H8N2O7S2 — CID 87143004

IUPAC4-(3-methyl-5-oxopyrazol-4-yl)benzene-1,3-disulfonic acid
SMILESCC1=C(c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)C(=O)N=N1
InChIInChI=1S/C10H8N2O7S2/c1-5-9(10(13)12-11-5)7-3-2-6(20(14,15)16)4-8(7)21(17,18)19/h2-4H,1H3,(H,14,15,16)(H,17,18,19)
InChIKeyWAMOOKJTKCELPM-UHFFFAOYSA-N
MW332.32 g/mol
LogP0.90
Rot. Bonds3

About 4-(3-methyl-5-oxopyrazol-4-yl)benzene-1,3-disulfonic acid

4-(3-methyl-5-oxopyrazol-4-yl)benzene-1,3-disulfonic acid (PubChem CID 87143004) has the molecular formula C10H8N2O7S2 and a molecular weight of 332.32 g/mol. Its IUPAC name is 4-(3-methyl-5-oxopyrazol-4-yl)benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-(3-methyl-5-oxopyrazol-4-yl)benzene-1,3-disulfonic acid
PubChem CID87143004
Molecular FormulaC10H8N2O7S2
Molecular Weight332.32 g/mol
Exact Mass331.98
IUPAC Name4-(3-methyl-5-oxopyrazol-4-yl)benzene-1,3-disulfonic acid
SMILESCC1=C(c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)C(=O)N=N1
InChIInChI=1S/C10H8N2O7S2/c1-5-9(10(13)12-11-5)7-3-2-6(20(14,15)16)4-8(7)21(17,18)19/h2-4H,1H3,(H,14,15,16)(H,17,18,19)
InChIKeyWAMOOKJTKCELPM-UHFFFAOYSA-N
XLogP0.90
TPSA150.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(3-methyl-5-oxopyrazol-4-yl)benzene-1,3-disulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-5-oxopyrazol-4-yl)benzene-1,3-disulfonic acid?
The IUPAC name of 4-(3-methyl-5-oxopyrazol-4-yl)benzene-1,3-disulfonic acid (CID 87143004) is 4-(3-methyl-5-oxopyrazol-4-yl)benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-(3-methyl-5-oxopyrazol-4-yl)benzene-1,3-disulfonic acid?
The canonical SMILES for 4-(3-methyl-5-oxopyrazol-4-yl)benzene-1,3-disulfonic acid is CC1=C(c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)C(=O)N=N1.
What is the InChIKey of 4-(3-methyl-5-oxopyrazol-4-yl)benzene-1,3-disulfonic acid?
The InChIKey is WAMOOKJTKCELPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O7S2/c1-5-9(10(13)12-11-5)7-3-2-6(20(14,15)16)4-8(7)21(17,18)19/h2-4H,1H3,(H,14,15,16)(H,17,18,19).
What are the key properties of 4-(3-methyl-5-oxopyrazol-4-yl)benzene-1,3-disulfonic acid?
4-(3-methyl-5-oxopyrazol-4-yl)benzene-1,3-disulfonic acid has a molecular weight of 332.32 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-5-oxopyrazol-4-yl)benzene-1,3-disulfonic acid is sourced from PubChem (CID 87143004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).