4-(5-oxo-4H-pyrazol-1-yl)-4-sulfobutanoic acid

C7H10N2O6S — CID 151269841

IUPAC4-(5-oxo-4H-pyrazol-1-yl)-4-sulfobutanoic acid
SMILESO=C(O)CCC(N1N=CCC1=O)S(=O)(=O)O
InChIInChI=1S/C7H10N2O6S/c10-5-3-4-8-9(5)6(16(13,14)15)1-2-7(11)12/h4,6H,1-3H2,(H,11,12)(H,13,14,15)
InChIKeyNWCVJSBACCFLEY-UHFFFAOYSA-N
MW250.23 g/mol
LogP-0.72
Rot. Bonds5

About 4-(5-oxo-4H-pyrazol-1-yl)-4-sulfobutanoic acid

4-(5-oxo-4H-pyrazol-1-yl)-4-sulfobutanoic acid (PubChem CID 151269841) has the molecular formula C7H10N2O6S and a molecular weight of 250.23 g/mol. Its IUPAC name is 4-(5-oxo-4H-pyrazol-1-yl)-4-sulfobutanoic acid.

Molecular Properties

Compound Name4-(5-oxo-4H-pyrazol-1-yl)-4-sulfobutanoic acid
PubChem CID151269841
Molecular FormulaC7H10N2O6S
Molecular Weight250.23 g/mol
Exact Mass250.03
IUPAC Name4-(5-oxo-4H-pyrazol-1-yl)-4-sulfobutanoic acid
SMILESO=C(O)CCC(N1N=CCC1=O)S(=O)(=O)O
InChIInChI=1S/C7H10N2O6S/c10-5-3-4-8-9(5)6(16(13,14)15)1-2-7(11)12/h4,6H,1-3H2,(H,11,12)(H,13,14,15)
InChIKeyNWCVJSBACCFLEY-UHFFFAOYSA-N
XLogP-0.72
TPSA124.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-dioxopyrrolidin-1-yl)-4-sulfobutanoic acid
CID 170315067
4-(3,5-dioxo-1,2,4-triazolidin-4-yl)pentanoic acid
CID 107409488
4-amino-4-(1-methyl-2-oxo-3H-indol-7-yl)butanoic acid
CID 117373605
2-(2,7-dioxoazepan-1-yl)pentanedioic acid
CID 60829501
3-[2-(4-hydroxy-2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoic acid
CID 168704039
5-amino-5-sulfopentanoic acid
CID 174439740
(2S)-2-(2,5-dioxopyrrol-1-yl)pentanedioic acid
CID 82679809
butanedioic acid;sulfane;sulfuric acid
CID 172824960
2-(4-methyl-2,6-dioxopiperidin-1-yl)pentanedioic acid
CID 62933790
(4R)-4-bromo-5-sulfopentanoic acid
CID 174420228
5-dimethylsilyloxy-5-oxo-4-sulfopentanoic acid
CID 174712576
4-(2,5-dihydroxypyrrol-1-yl)-4-(2,5-dioxopyrrol-1-yl)butanoic acid
CID 57251722

Frequently Asked Questions

What is the IUPAC name of 4-(5-oxo-4H-pyrazol-1-yl)-4-sulfobutanoic acid?
The IUPAC name of 4-(5-oxo-4H-pyrazol-1-yl)-4-sulfobutanoic acid (CID 151269841) is 4-(5-oxo-4H-pyrazol-1-yl)-4-sulfobutanoic acid.
What is the SMILES notation for 4-(5-oxo-4H-pyrazol-1-yl)-4-sulfobutanoic acid?
The canonical SMILES for 4-(5-oxo-4H-pyrazol-1-yl)-4-sulfobutanoic acid is O=C(O)CCC(N1N=CCC1=O)S(=O)(=O)O.
What is the InChIKey of 4-(5-oxo-4H-pyrazol-1-yl)-4-sulfobutanoic acid?
The InChIKey is NWCVJSBACCFLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O6S/c10-5-3-4-8-9(5)6(16(13,14)15)1-2-7(11)12/h4,6H,1-3H2,(H,11,12)(H,13,14,15).
What are the key properties of 4-(5-oxo-4H-pyrazol-1-yl)-4-sulfobutanoic acid?
4-(5-oxo-4H-pyrazol-1-yl)-4-sulfobutanoic acid has a molecular weight of 250.23 g/mol, XLogP of -0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-oxo-4H-pyrazol-1-yl)-4-sulfobutanoic acid is sourced from PubChem (CID 151269841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).