3-oxo-2-[2-(4-sulfophenyl)ethyl]-1H-pyrazole-5-carboxylic acid

C12H12N2O6S — CID 54193013

IUPAC3-oxo-2-[2-(4-sulfophenyl)ethyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(=O)n(CCc2ccc(S(=O)(=O)O)cc2)[nH]1
InChIInChI=1S/C12H12N2O6S/c15-11-7-10(12(16)17)13-14(11)6-5-8-1-3-9(4-2-8)21(18,19)20/h1-4,7,13H,5-6H2,(H,16,17)(H,18,19,20)
InChIKeyPJUWGAITWCTDOI-UHFFFAOYSA-N
MW312.30 g/mol
LogP0.36
Rot. Bonds5

About 3-oxo-2-[2-(4-sulfophenyl)ethyl]-1H-pyrazole-5-carboxylic acid

3-oxo-2-[2-(4-sulfophenyl)ethyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 54193013) has the molecular formula C12H12N2O6S and a molecular weight of 312.30 g/mol. Its IUPAC name is 3-oxo-2-[2-(4-sulfophenyl)ethyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-oxo-2-[2-(4-sulfophenyl)ethyl]-1H-pyrazole-5-carboxylic acid
PubChem CID54193013
Molecular FormulaC12H12N2O6S
Molecular Weight312.30 g/mol
Exact Mass312.04
IUPAC Name3-oxo-2-[2-(4-sulfophenyl)ethyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(=O)n(CCc2ccc(S(=O)(=O)O)cc2)[nH]1
InChIInChI=1S/C12H12N2O6S/c15-11-7-10(12(16)17)13-14(11)6-5-8-1-3-9(4-2-8)21(18,19)20/h1-4,7,13H,5-6H2,(H,16,17)(H,18,19,20)
InChIKeyPJUWGAITWCTDOI-UHFFFAOYSA-N
XLogP0.36
TPSA129.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 50.36
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

4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]benzenesulfonic acid
CID 54040389
4-[(3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 19994037
3-oxo-2-(2-phenylethyl)-1H-pyrazole-5-carboxylic acid
CID 53862002
3-Ethoxycarbonyl-1-(2-sulfobenzyl)-pyrazolin-5-one
CID 53910740
3-Carboxy-1-(2-sulfobenzyl)pyrazoline-5-one
CID 54065715
4-[(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)methyl]benzene-1,3-disulfonic acid
CID 54354420
2-[(2,4-disulfophenyl)methyl]-3-oxo-1H-pyrazole-5-carboxylic acid
CID 54377077
3-Carboxy-1-(4-Sulfobenzyl)pyrazoline-5-one
CID 54427297
4-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 87142698
4-[3-oxo-2-(2-sulfoethyl)-1H-pyrazol-5-yl]benzenesulfonic acid
CID 87216104
5-Oxo-4-(4-sulfophenyl)-1,2-dihydropyrazole-3-carboxylic acid
CID 87355712
2-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]acetic acid
CID 129057157

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-[2-(4-sulfophenyl)ethyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-oxo-2-[2-(4-sulfophenyl)ethyl]-1H-pyrazole-5-carboxylic acid (CID 54193013) is 3-oxo-2-[2-(4-sulfophenyl)ethyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-oxo-2-[2-(4-sulfophenyl)ethyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-oxo-2-[2-(4-sulfophenyl)ethyl]-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(=O)n(CCc2ccc(S(=O)(=O)O)cc2)[nH]1.
What is the InChIKey of 3-oxo-2-[2-(4-sulfophenyl)ethyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is PJUWGAITWCTDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6S/c15-11-7-10(12(16)17)13-14(11)6-5-8-1-3-9(4-2-8)21(18,19)20/h1-4,7,13H,5-6H2,(H,16,17)(H,18,19,20).
What are the key properties of 3-oxo-2-[2-(4-sulfophenyl)ethyl]-1H-pyrazole-5-carboxylic acid?
3-oxo-2-[2-(4-sulfophenyl)ethyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 312.30 g/mol, XLogP of 0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-[2-(4-sulfophenyl)ethyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 54193013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).