3-[(2-ethoxy-2-oxoethyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid

C8H11N3O6S — CID 64528667

IUPAC3-[(2-ethoxy-2-oxoethyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid
SMILESCCOC(=O)CS(=O)(=O)Nc1cc(C(=O)O)[nH]n1
InChIInChI=1S/C8H11N3O6S/c1-2-17-7(12)4-18(15,16)11-6-3-5(8(13)14)9-10-6/h3H,2,4H2,1H3,(H,13,14)(H2,9,10,11)
InChIKeyFHFYWDLHGHEJDQ-UHFFFAOYSA-N
MW277.26 g/mol
LogP-0.59
Rot. Bonds6

About 3-[(2-ethoxy-2-oxoethyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid

3-[(2-ethoxy-2-oxoethyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid (PubChem CID 64528667) has the molecular formula C8H11N3O6S and a molecular weight of 277.26 g/mol. Its IUPAC name is 3-[(2-ethoxy-2-oxoethyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(2-ethoxy-2-oxoethyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid
PubChem CID64528667
Molecular FormulaC8H11N3O6S
Molecular Weight277.26 g/mol
Exact Mass277.04
IUPAC Name3-[(2-ethoxy-2-oxoethyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid
SMILESCCOC(=O)CS(=O)(=O)Nc1cc(C(=O)O)[nH]n1
InChIInChI=1S/C8H11N3O6S/c1-2-17-7(12)4-18(15,16)11-6-3-5(8(13)14)9-10-6/h3H,2,4H2,1H3,(H,13,14)(H2,9,10,11)
InChIKeyFHFYWDLHGHEJDQ-UHFFFAOYSA-N
XLogP-0.59
TPSA138.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
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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Related Compounds

3-amino-1H-pyrazole-5-carboxylic acid
CID 543072
3-(trifluoromethylsulfonylamino)-1H-pyrazole-5-carboxylic acid
CID 64528666
3-(difluoromethylsulfonylamino)-1H-pyrazole-5-carboxylic acid
CID 64529253
3-(4,4,4-trifluorobutylsulfonylamino)-1H-pyrazole-5-carboxylic acid
CID 83067956
Butyl 5-amino-1H-pyrazole-3-carboxylate
CID 64525864
3-(cyclohexylsulfonylamino)-1H-pyrazole-5-carboxylic acid
CID 64526319
3-[(3-methoxy-3-oxopropyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid
CID 64526321
3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-1H-pyrazole-5-carboxylic acid
CID 64526521
3-[(4-methoxy-4-oxobutyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid
CID 64526524
3-(propylsulfonylamino)-1H-pyrazole-5-carboxylic acid
CID 64526710
3-(2-methylsulfonylethylsulfonylamino)-1H-pyrazole-5-carboxylic acid
CID 64526719
3-[(1,1-dioxothian-4-yl)sulfonylamino]-1H-pyrazole-5-carboxylic acid
CID 64526722

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethoxy-2-oxoethyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[(2-ethoxy-2-oxoethyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid (CID 64528667) is 3-[(2-ethoxy-2-oxoethyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[(2-ethoxy-2-oxoethyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[(2-ethoxy-2-oxoethyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid is CCOC(=O)CS(=O)(=O)Nc1cc(C(=O)O)[nH]n1.
What is the InChIKey of 3-[(2-ethoxy-2-oxoethyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid?
The InChIKey is FHFYWDLHGHEJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O6S/c1-2-17-7(12)4-18(15,16)11-6-3-5(8(13)14)9-10-6/h3H,2,4H2,1H3,(H,13,14)(H2,9,10,11).
What are the key properties of 3-[(2-ethoxy-2-oxoethyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid?
3-[(2-ethoxy-2-oxoethyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid has a molecular weight of 277.26 g/mol, XLogP of -0.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethoxy-2-oxoethyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 64528667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).