1-methyl-3-propan-2-ylsulfonylcarbonylpyrazole-5-carboxylic acid

C9H12N2O5S — CID 117215351

IUPAC1-methyl-3-propan-2-ylsulfonylcarbonylpyrazole-5-carboxylic acid
SMILESCC(C)S(=O)(=O)C(=O)c1cc(C(=O)O)n(C)n1
InChIInChI=1S/C9H12N2O5S/c1-5(2)17(15,16)9(14)6-4-7(8(12)13)11(3)10-6/h4-5H,1-3H3,(H,12,13)
InChIKeyXEIRFHTVHSVPTI-UHFFFAOYSA-N
MW260.27 g/mol
LogP0.08
Rot. Bonds3

About 1-methyl-3-propan-2-ylsulfonylcarbonylpyrazole-5-carboxylic acid

1-methyl-3-propan-2-ylsulfonylcarbonylpyrazole-5-carboxylic acid (PubChem CID 117215351) has the molecular formula C9H12N2O5S and a molecular weight of 260.27 g/mol. Its IUPAC name is 1-methyl-3-propan-2-ylsulfonylcarbonylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-propan-2-ylsulfonylcarbonylpyrazole-5-carboxylic acid
PubChem CID117215351
Molecular FormulaC9H12N2O5S
Molecular Weight260.27 g/mol
Exact Mass260.05
IUPAC Name1-methyl-3-propan-2-ylsulfonylcarbonylpyrazole-5-carboxylic acid
SMILESCC(C)S(=O)(=O)C(=O)c1cc(C(=O)O)n(C)n1
InChIInChI=1S/C9H12N2O5S/c1-5(2)17(15,16)9(14)6-4-7(8(12)13)11(3)10-6/h4-5H,1-3H3,(H,12,13)
InChIKeyXEIRFHTVHSVPTI-UHFFFAOYSA-N
XLogP0.08
TPSA106.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-(propan-2-ylsulfonylmethyl)pyrazole-5-carboxylic acid
CID 117215953
3-(dimethylamino)-1-methylpyrazole-5-carboxylic acid
CID 83864166
1-propan-2-ylpyrazole-3,5-dicarboxylic acid
CID 117215590
3-ethyl-1-methylpyrazole-5-carboxylic acid
CID 820565
3-cyclopropyl-1-methylpyrazole-5-carboxylic acid;hydrochloride
CID 133054193
5-[ethyl(1-pyridin-4-ylpropyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 138028340
1-methyl-3-(sulfanylmethyl)pyrazole-5-carboxylic acid
CID 117215995
3-(1,3-benzodioxol-5-ylcarbamoyl)-1-methylpyrazole-5-carboxylic acid
CID 4155928
ethyl 3-(butan-2-ylcarbamoyl)-1-methylpyrazole-5-carboxylate
CID 19267074
1-methyl-3-(4-methylpiperazin-1-yl)pyrazole-5-carboxylic acid
CID 83864193
3-[(3,5-dimethoxyphenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19579262
1-methyl-3-(oxan-4-yl)pyrazole-5-carboxylic acid
CID 83702839

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-propan-2-ylsulfonylcarbonylpyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-3-propan-2-ylsulfonylcarbonylpyrazole-5-carboxylic acid (CID 117215351) is 1-methyl-3-propan-2-ylsulfonylcarbonylpyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-3-propan-2-ylsulfonylcarbonylpyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-3-propan-2-ylsulfonylcarbonylpyrazole-5-carboxylic acid is CC(C)S(=O)(=O)C(=O)c1cc(C(=O)O)n(C)n1.
What is the InChIKey of 1-methyl-3-propan-2-ylsulfonylcarbonylpyrazole-5-carboxylic acid?
The InChIKey is XEIRFHTVHSVPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5S/c1-5(2)17(15,16)9(14)6-4-7(8(12)13)11(3)10-6/h4-5H,1-3H3,(H,12,13).
What are the key properties of 1-methyl-3-propan-2-ylsulfonylcarbonylpyrazole-5-carboxylic acid?
1-methyl-3-propan-2-ylsulfonylcarbonylpyrazole-5-carboxylic acid has a molecular weight of 260.27 g/mol, XLogP of 0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propan-2-ylsulfonylcarbonylpyrazole-5-carboxylic acid is sourced from PubChem (CID 117215351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).