2-[(2,4-disulfophenyl)methyl]-3-oxo-1H-pyrazole-5-carboxylic acid

C11H10N2O9S2 — CID 54377077

IUPAC2-[(2,4-disulfophenyl)methyl]-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(=O)n(Cc2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)[nH]1
InChIInChI=1S/C11H10N2O9S2/c14-10-4-8(11(15)16)12-13(10)5-6-1-2-7(23(17,18)19)3-9(6)24(20,21)22/h1-4,12H,5H2,(H,15,16)(H,17,18,19)(H,20,21,22)
InChIKeyUXGQWWMINMJMET-UHFFFAOYSA-N
MW378.34 g/mol
LogP-0.58
Rot. Bonds5

About 2-[(2,4-disulfophenyl)methyl]-3-oxo-1H-pyrazole-5-carboxylic acid

2-[(2,4-disulfophenyl)methyl]-3-oxo-1H-pyrazole-5-carboxylic acid (PubChem CID 54377077) has the molecular formula C11H10N2O9S2 and a molecular weight of 378.34 g/mol. Its IUPAC name is 2-[(2,4-disulfophenyl)methyl]-3-oxo-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2,4-disulfophenyl)methyl]-3-oxo-1H-pyrazole-5-carboxylic acid
PubChem CID54377077
Molecular FormulaC11H10N2O9S2
Molecular Weight378.34 g/mol
Exact Mass377.98
IUPAC Name2-[(2,4-disulfophenyl)methyl]-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(=O)n(Cc2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)[nH]1
InChIInChI=1S/C11H10N2O9S2/c14-10-4-8(11(15)16)12-13(10)5-6-1-2-7(23(17,18)19)3-9(6)24(20,21)22/h1-4,12H,5H2,(H,15,16)(H,17,18,19)(H,20,21,22)
InChIKeyUXGQWWMINMJMET-UHFFFAOYSA-N
XLogP-0.58
TPSA183.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
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-[(2,4-disulfophenyl)methyl]-3-oxo-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 2-[(2,4-disulfophenyl)methyl]-3-oxo-1H-pyrazole-5-carboxylic acid (CID 54377077) is 2-[(2,4-disulfophenyl)methyl]-3-oxo-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2,4-disulfophenyl)methyl]-3-oxo-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 2-[(2,4-disulfophenyl)methyl]-3-oxo-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(=O)n(Cc2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)[nH]1.
What is the InChIKey of 2-[(2,4-disulfophenyl)methyl]-3-oxo-1H-pyrazole-5-carboxylic acid?
The InChIKey is UXGQWWMINMJMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O9S2/c14-10-4-8(11(15)16)12-13(10)5-6-1-2-7(23(17,18)19)3-9(6)24(20,21)22/h1-4,12H,5H2,(H,15,16)(H,17,18,19)(H,20,21,22).
What are the key properties of 2-[(2,4-disulfophenyl)methyl]-3-oxo-1H-pyrazole-5-carboxylic acid?
2-[(2,4-disulfophenyl)methyl]-3-oxo-1H-pyrazole-5-carboxylic acid has a molecular weight of 378.34 g/mol, XLogP of -0.58, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-disulfophenyl)methyl]-3-oxo-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 54377077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).