4-(5-methyl-3-oxo-1H-pyrazol-2-yl)-3-sulfobenzoic acid

C11H10N2O6S — CID 21407676

IUPAC4-(5-methyl-3-oxo-1H-pyrazol-2-yl)-3-sulfobenzoic acid
SMILESCc1cc(=O)n(-c2ccc(C(=O)O)cc2S(=O)(=O)O)[nH]1
InChIInChI=1S/C11H10N2O6S/c1-6-4-10(14)13(12-6)8-3-2-7(11(15)16)5-9(8)20(17,18)19/h2-5,12H,1H3,(H,15,16)(H,17,18,19)
InChIKeyHCPDHTKQECFQKW-UHFFFAOYSA-N
MW298.28 g/mol
LogP0.42
Rot. Bonds3

About 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)-3-sulfobenzoic acid

4-(5-methyl-3-oxo-1H-pyrazol-2-yl)-3-sulfobenzoic acid (PubChem CID 21407676) has the molecular formula C11H10N2O6S and a molecular weight of 298.28 g/mol. Its IUPAC name is 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)-3-sulfobenzoic acid.

Molecular Properties

Compound Name4-(5-methyl-3-oxo-1H-pyrazol-2-yl)-3-sulfobenzoic acid
PubChem CID21407676
Molecular FormulaC11H10N2O6S
Molecular Weight298.28 g/mol
Exact Mass298.03
IUPAC Name4-(5-methyl-3-oxo-1H-pyrazol-2-yl)-3-sulfobenzoic acid
SMILESCc1cc(=O)n(-c2ccc(C(=O)O)cc2S(=O)(=O)O)[nH]1
InChIInChI=1S/C11H10N2O6S/c1-6-4-10(14)13(12-6)8-3-2-7(11(15)16)5-9(8)20(17,18)19/h2-5,12H,1H3,(H,15,16)(H,17,18,19)
InChIKeyHCPDHTKQECFQKW-UHFFFAOYSA-N
XLogP0.42
TPSA129.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,4-disulfonic acid
CID 18972267
2-(5-methyl-3-oxo-1H-pyrazol-2-yl)-5-nitrobenzenesulfonic acid
CID 2328106
4-(5-methyl-3-oxo-1H-pyrazol-2-yl)pyridine-3-sulfonic acid
CID 87143331
2,5-dibromo-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
CID 121297629
3-amino-4-methyl-5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
CID 19834435
5-amino-2-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
CID 19090338
methanamine;4-sulfobenzene-1,3-dicarboxylic acid
CID 173392445
5-(5-methyl-3-oxo-1H-pyrazol-2-yl)-2-phenoxybenzenesulfonic acid
CID 54405236
4-(3-oxo-5-pentyl-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid
CID 22755175
2-[2-(2-methyl-4-sulfophenyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid
CID 23342595
potassium;hydride;3-hydroxy-4-sulfobenzoic acid
CID 173217056
sodium;hydride;2-sulfoterephthalic acid
CID 173004511

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)-3-sulfobenzoic acid?
The IUPAC name of 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)-3-sulfobenzoic acid (CID 21407676) is 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)-3-sulfobenzoic acid.
What is the SMILES notation for 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)-3-sulfobenzoic acid?
The canonical SMILES for 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)-3-sulfobenzoic acid is Cc1cc(=O)n(-c2ccc(C(=O)O)cc2S(=O)(=O)O)[nH]1.
What is the InChIKey of 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)-3-sulfobenzoic acid?
The InChIKey is HCPDHTKQECFQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O6S/c1-6-4-10(14)13(12-6)8-3-2-7(11(15)16)5-9(8)20(17,18)19/h2-5,12H,1H3,(H,15,16)(H,17,18,19).
What are the key properties of 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)-3-sulfobenzoic acid?
4-(5-methyl-3-oxo-1H-pyrazol-2-yl)-3-sulfobenzoic acid has a molecular weight of 298.28 g/mol, XLogP of 0.42, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)-3-sulfobenzoic acid is sourced from PubChem (CID 21407676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).