1-sulfanylpyrazole-3,5-dicarboxylic acid

C5H4N2O4S — CID 20573952

IUPAC1-sulfanylpyrazole-3,5-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)n(S)n1
InChIInChI=1S/C5H4N2O4S/c8-4(9)2-1-3(5(10)11)7(12)6-2/h1,12H,(H,8,9)(H,10,11)
InChIKeyARUMFLFGPNJMDQ-UHFFFAOYSA-N
MW188.16 g/mol
LogP-0.03
Rot. Bonds2

About 1-sulfanylpyrazole-3,5-dicarboxylic acid

1-sulfanylpyrazole-3,5-dicarboxylic acid (PubChem CID 20573952) has the molecular formula C5H4N2O4S and a molecular weight of 188.16 g/mol. Its IUPAC name is 1-sulfanylpyrazole-3,5-dicarboxylic acid.

Molecular Properties

Compound Name1-sulfanylpyrazole-3,5-dicarboxylic acid
PubChem CID20573952
Molecular FormulaC5H4N2O4S
Molecular Weight188.16 g/mol
Exact Mass187.99
IUPAC Name1-sulfanylpyrazole-3,5-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)n(S)n1
InChIInChI=1S/C5H4N2O4S/c8-4(9)2-1-3(5(10)11)7(12)6-2/h1,12H,(H,8,9)(H,10,11)
InChIKeyARUMFLFGPNJMDQ-UHFFFAOYSA-N
XLogP-0.03
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.16
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

pyrazolo[1,5-a]pyrimidine-2,7-dicarboxylic acid
CID 125456084
1-propan-2-ylpyrazole-3,5-dicarboxylic acid
CID 117215590
1-[[4-[(3,5-dicarboxypyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3,5-dicarboxylic acid
CID 141465546
(4-carboxyimidazol-1-yl)thallium
CID 147472653
5-phenylpyrazolo[1,5-a]pyrimidine-2,7-dicarboxylic acid
CID 19916307
1-methyl-5-(sulfanylmethyl)pyrazole-3-carboxylic acid
CID 117217191
5-methoxycarbonyl-1-propan-2-ylpyrazole-3-carboxylic acid
CID 117218592
1-[(2-chlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid
CID 2988840
1-amino-5-methylpyrazole-3-carboxylic acid
CID 22099274
1,5-dimethylpyrazole-3-carboxylic acid;iridium
CID 59657074
pyrimidine-4,6-dicarboxylic acid;dihydrate
CID 139151595
3-methylpyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid
CID 95732990

Frequently Asked Questions

What is the IUPAC name of 1-sulfanylpyrazole-3,5-dicarboxylic acid?
The IUPAC name of 1-sulfanylpyrazole-3,5-dicarboxylic acid (CID 20573952) is 1-sulfanylpyrazole-3,5-dicarboxylic acid.
What is the SMILES notation for 1-sulfanylpyrazole-3,5-dicarboxylic acid?
The canonical SMILES for 1-sulfanylpyrazole-3,5-dicarboxylic acid is O=C(O)c1cc(C(=O)O)n(S)n1.
What is the InChIKey of 1-sulfanylpyrazole-3,5-dicarboxylic acid?
The InChIKey is ARUMFLFGPNJMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O4S/c8-4(9)2-1-3(5(10)11)7(12)6-2/h1,12H,(H,8,9)(H,10,11).
What are the key properties of 1-sulfanylpyrazole-3,5-dicarboxylic acid?
1-sulfanylpyrazole-3,5-dicarboxylic acid has a molecular weight of 188.16 g/mol, XLogP of -0.03, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanylpyrazole-3,5-dicarboxylic acid is sourced from PubChem (CID 20573952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).