3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-1H-pyrazole-5-carboxylic acid

C8H11N3O6S — CID 64526521

IUPAC3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-1H-pyrazole-5-carboxylic acid
SMILESCOC(=O)C(C)S(=O)(=O)Nc1cc(C(=O)O)[nH]n1
InChIInChI=1S/C8H11N3O6S/c1-4(8(14)17-2)18(15,16)11-6-3-5(7(12)13)9-10-6/h3-4H,1-2H3,(H,12,13)(H2,9,10,11)
InChIKeySIMGYIFGXDVXLL-UHFFFAOYSA-N
MW277.26 g/mol
LogP-0.59
Rot. Bonds5

About 3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-1H-pyrazole-5-carboxylic acid

3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-1H-pyrazole-5-carboxylic acid (PubChem CID 64526521) has the molecular formula C8H11N3O6S and a molecular weight of 277.26 g/mol. Its IUPAC name is 3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-1H-pyrazole-5-carboxylic acid
PubChem CID64526521
Molecular FormulaC8H11N3O6S
Molecular Weight277.26 g/mol
Exact Mass277.04
IUPAC Name3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-1H-pyrazole-5-carboxylic acid
SMILESCOC(=O)C(C)S(=O)(=O)Nc1cc(C(=O)O)[nH]n1
InChIInChI=1S/C8H11N3O6S/c1-4(8(14)17-2)18(15,16)11-6-3-5(7(12)13)9-10-6/h3-4H,1-2H3,(H,12,13)(H2,9,10,11)
InChIKeySIMGYIFGXDVXLL-UHFFFAOYSA-N
XLogP-0.59
TPSA138.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-1H-pyrazole-5-carboxylic acid (CID 64526521) is 3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-1H-pyrazole-5-carboxylic acid is COC(=O)C(C)S(=O)(=O)Nc1cc(C(=O)O)[nH]n1.
What is the InChIKey of 3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-1H-pyrazole-5-carboxylic acid?
The InChIKey is SIMGYIFGXDVXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O6S/c1-4(8(14)17-2)18(15,16)11-6-3-5(7(12)13)9-10-6/h3-4H,1-2H3,(H,12,13)(H2,9,10,11).
What are the key properties of 3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-1H-pyrazole-5-carboxylic acid?
3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-1H-pyrazole-5-carboxylic acid has a molecular weight of 277.26 g/mol, XLogP of -0.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 64526521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).