4-(3,5-disulfophenyl)-5-oxopyrazole-3-carboxylic acid

C10H6N2O9S2 — CID 87142467

IUPAC4-(3,5-disulfophenyl)-5-oxopyrazole-3-carboxylic acid
SMILESO=C(O)C1=C(c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2)C(=O)N=N1
InChIInChI=1S/C10H6N2O9S2/c13-9-7(8(10(14)15)11-12-9)4-1-5(22(16,17)18)3-6(2-4)23(19,20)21/h1-3H,(H,14,15)(H,16,17,18)(H,19,20,21)
InChIKeyKWZVJFKUDUPONA-UHFFFAOYSA-N
MW362.30 g/mol
LogP-0.03
Rot. Bonds4

About 4-(3,5-disulfophenyl)-5-oxopyrazole-3-carboxylic acid

4-(3,5-disulfophenyl)-5-oxopyrazole-3-carboxylic acid (PubChem CID 87142467) has the molecular formula C10H6N2O9S2 and a molecular weight of 362.30 g/mol. Its IUPAC name is 4-(3,5-disulfophenyl)-5-oxopyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(3,5-disulfophenyl)-5-oxopyrazole-3-carboxylic acid
PubChem CID87142467
Molecular FormulaC10H6N2O9S2
Molecular Weight362.30 g/mol
Exact Mass361.95
IUPAC Name4-(3,5-disulfophenyl)-5-oxopyrazole-3-carboxylic acid
SMILESO=C(O)C1=C(c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2)C(=O)N=N1
InChIInChI=1S/C10H6N2O9S2/c13-9-7(8(10(14)15)11-12-9)4-1-5(22(16,17)18)3-6(2-4)23(19,20)21/h1-3H,(H,14,15)(H,16,17,18)(H,19,20,21)
InChIKeyKWZVJFKUDUPONA-UHFFFAOYSA-N
XLogP-0.03
TPSA187.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
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 4-(3,5-disulfophenyl)-5-oxopyrazole-3-carboxylic acid?
The IUPAC name of 4-(3,5-disulfophenyl)-5-oxopyrazole-3-carboxylic acid (CID 87142467) is 4-(3,5-disulfophenyl)-5-oxopyrazole-3-carboxylic acid.
What is the SMILES notation for 4-(3,5-disulfophenyl)-5-oxopyrazole-3-carboxylic acid?
The canonical SMILES for 4-(3,5-disulfophenyl)-5-oxopyrazole-3-carboxylic acid is O=C(O)C1=C(c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2)C(=O)N=N1.
What is the InChIKey of 4-(3,5-disulfophenyl)-5-oxopyrazole-3-carboxylic acid?
The InChIKey is KWZVJFKUDUPONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O9S2/c13-9-7(8(10(14)15)11-12-9)4-1-5(22(16,17)18)3-6(2-4)23(19,20)21/h1-3H,(H,14,15)(H,16,17,18)(H,19,20,21).
What are the key properties of 4-(3,5-disulfophenyl)-5-oxopyrazole-3-carboxylic acid?
4-(3,5-disulfophenyl)-5-oxopyrazole-3-carboxylic acid has a molecular weight of 362.30 g/mol, XLogP of -0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-disulfophenyl)-5-oxopyrazole-3-carboxylic acid is sourced from PubChem (CID 87142467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).