ethyl (2R)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanoate

C13H23N3O4S — CID 96997249

IUPACethyl (2R)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanoate
SMILESCCOC(=O)[C@H](C)CNS(=O)(=O)c1c(C)nn(CC)c1C
InChIInChI=1S/C13H23N3O4S/c1-6-16-11(5)12(10(4)15-16)21(18,19)14-8-9(3)13(17)20-7-2/h9,14H,6-8H2,1-5H3/t9-/m1/s1
InChIKeyILBHELMKPJKPJR-SECBINFHSA-N
MW317.41 g/mol
LogP1.00
Rot. Bonds7

About ethyl (2R)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanoate

ethyl (2R)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanoate (PubChem CID 96997249) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is ethyl (2R)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanoate
PubChem CID96997249
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Nameethyl (2R)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanoate
SMILESCCOC(=O)[C@H](C)CNS(=O)(=O)c1c(C)nn(CC)c1C
InChIInChI=1S/C13H23N3O4S/c1-6-16-11(5)12(10(4)15-16)21(18,19)14-8-9(3)13(17)20-7-2/h9,14H,6-8H2,1-5H3/t9-/m1/s1
InChIKeyILBHELMKPJKPJR-SECBINFHSA-N
XLogP1.00
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylpropanoate
CID 23005995
1-ethyl-3,5-dimethyl-N-[2-methyl-3-(5-methylpyrazol-1-yl)propyl]pyrazole-4-sulfonamide
CID 19614444
2-[4-(ethoxysulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid
CID 64974053
N-[(2R)-2-(ethylamino)propyl]-3,5-dimethyl-1-(2-methylpropyl)pyrazole-4-sulfonamide;hydrochloride
CID 120713898
1-(2-aminoethyl)-N-(3-methoxy-2-methylpropyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 106050761
N-(2,2-difluoroethyl)-1-(2-hydroxyethyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 115409002
N-[(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)butyl]-1-ethyl-3,5-dimethylpyrazole-4-sulfonamide
CID 51853456
N'-hydroxy-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanimidamide
CID 76953266
N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-1-ethyl-3,5-dimethylpyrazole-4-sulfonamide
CID 122252847
4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]-N-methylbenzamide
CID 71688203
1-ethyl-3,5-dimethyl-N-[2-(2-methylpropyl)pyrazol-3-yl]pyrazole-4-sulfonamide
CID 71993047
1-ethyl-3,5-dimethyl-N-(2-pentan-3-ylpyrazol-3-yl)pyrazole-4-sulfonamide
CID 71688195

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanoate?
The IUPAC name of ethyl (2R)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanoate (CID 96997249) is ethyl (2R)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanoate.
What is the SMILES notation for ethyl (2R)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanoate?
The canonical SMILES for ethyl (2R)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanoate is CCOC(=O)[C@H](C)CNS(=O)(=O)c1c(C)nn(CC)c1C.
What is the InChIKey of ethyl (2R)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanoate?
The InChIKey is ILBHELMKPJKPJR-SECBINFHSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-6-16-11(5)12(10(4)15-16)21(18,19)14-8-9(3)13(17)20-7-2/h9,14H,6-8H2,1-5H3/t9-/m1/s1.
What are the key properties of ethyl (2R)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanoate?
ethyl (2R)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanoate has a molecular weight of 317.41 g/mol, XLogP of 1.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanoate is sourced from PubChem (CID 96997249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).