ethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfonylamino]acetate

C16H21N3O5S — CID 9172927

IUPACethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfonylamino]acetate
SMILESCCOC(=O)CN(c1c(C)n(C)n(-c2ccccc2)c1=O)S(C)(=O)=O
InChIInChI=1S/C16H21N3O5S/c1-5-24-14(20)11-18(25(4,22)23)15-12(2)17(3)19(16(15)21)13-9-7-6-8-10-13/h6-10H,5,11H2,1-4H3
InChIKeyRCOGBAIECAMVKM-UHFFFAOYSA-N
MW367.43 g/mol
LogP0.81
Rot. Bonds6

About ethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfonylamino]acetate

ethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfonylamino]acetate (PubChem CID 9172927) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is ethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfonylamino]acetate
PubChem CID9172927
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Nameethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfonylamino]acetate
SMILESCCOC(=O)CN(c1c(C)n(C)n(-c2ccccc2)c1=O)S(C)(=O)=O
InChIInChI=1S/C16H21N3O5S/c1-5-24-14(20)11-18(25(4,22)23)15-12(2)17(3)19(16(15)21)13-9-7-6-8-10-13/h6-10H,5,11H2,1-4H3
InChIKeyRCOGBAIECAMVKM-UHFFFAOYSA-N
XLogP0.81
TPSA90.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfonylamino]methyl]benzoate
CID 17200503
2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]acetate
CID 6960528
ethyl 2-(N-methylsulfonylanilino)acetate
CID 5001910
ethyl 2-(2,6-dimethyl-N-methylsulfonylanilino)acetate
CID 2217801
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-ethyl-4-methylbenzenesulfonamide
CID 23931661
4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-ethoxycarbonylsulfamoyl]benzoate
CID 2338534
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(3-ethoxy-N-methylsulfonylanilino)acetamide
CID 30265732
2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2,4,6-trimethylphenyl)sulfonylamino]-N-propylacetamide
CID 2089380
ethyl 2-(N-methylsulfonyl-2-propan-2-ylanilino)acetate
CID 50893699
2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(2-methylphenyl)methyl]acetamide
CID 31883809
ethyl 2-(N-sulfamoylanilino)acetate
CID 67139831
propyl 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate
CID 24530638

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfonylamino]acetate?
The IUPAC name of ethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfonylamino]acetate (CID 9172927) is ethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfonylamino]acetate.
What is the SMILES notation for ethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfonylamino]acetate?
The canonical SMILES for ethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfonylamino]acetate is CCOC(=O)CN(c1c(C)n(C)n(-c2ccccc2)c1=O)S(C)(=O)=O.
What is the InChIKey of ethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfonylamino]acetate?
The InChIKey is RCOGBAIECAMVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-5-24-14(20)11-18(25(4,22)23)15-12(2)17(3)19(16(15)21)13-9-7-6-8-10-13/h6-10H,5,11H2,1-4H3.
What are the key properties of ethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfonylamino]acetate?
ethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfonylamino]acetate has a molecular weight of 367.43 g/mol, XLogP of 0.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfonylamino]acetate is sourced from PubChem (CID 9172927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).