ethyl 2-[5-[4-(dimethylsulfamoyl)phenyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]acetate

C16H21N3O5S — CID 129057116

IUPACethyl 2-[5-[4-(dimethylsulfamoyl)phenyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]acetate
SMILESCCOC(=O)Cn1[nH]c(-c2ccc(S(=O)(=O)N(C)C)cc2)c(C)c1=O
InChIInChI=1S/C16H21N3O5S/c1-5-24-14(20)10-19-16(21)11(2)15(17-19)12-6-8-13(9-7-12)25(22,23)18(3)4/h6-9,17H,5,10H2,1-4H3
InChIKeyIRLJBDJMQPVXAA-UHFFFAOYSA-N
MW367.43 g/mol
LogP0.97
Rot. Bonds6

About ethyl 2-[5-[4-(dimethylsulfamoyl)phenyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]acetate

ethyl 2-[5-[4-(dimethylsulfamoyl)phenyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]acetate (PubChem CID 129057116) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is ethyl 2-[5-[4-(dimethylsulfamoyl)phenyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[4-(dimethylsulfamoyl)phenyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]acetate
PubChem CID129057116
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Nameethyl 2-[5-[4-(dimethylsulfamoyl)phenyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]acetate
SMILESCCOC(=O)Cn1[nH]c(-c2ccc(S(=O)(=O)N(C)C)cc2)c(C)c1=O
InChIInChI=1S/C16H21N3O5S/c1-5-24-14(20)10-19-16(21)11(2)15(17-19)12-6-8-13(9-7-12)25(22,23)18(3)4/h6-9,17H,5,10H2,1-4H3
InChIKeyIRLJBDJMQPVXAA-UHFFFAOYSA-N
XLogP0.97
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-(3-amino-5-oxo-2-tosyl-2,5-dihydro-1H-pyrazol-1-yl)acetate
CID 168326965
4-(4-formyl-2-methyl-3-oxo-1H-pyrazol-5-yl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 118537918
2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-3-one
CID 118537941
2,4-dimethyl-5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-3-one
CID 118538131
N-(2-methoxyethyl)-N-methyl-4-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzenesulfonamide
CID 118538401
4-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 118538509
4-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-N,N-dimethylbenzenesulfonamide
CID 118538532
2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde
CID 118538603
2,4-dimethyl-5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-3-one
CID 118542181
2-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]acetic acid
CID 129057157
tert-butyl 2-[5-[4-(dimethylsulfamoyl)phenyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]acetate
CID 129057202
ethyl 2-[4-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate
CID 129057221

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[4-(dimethylsulfamoyl)phenyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[4-(dimethylsulfamoyl)phenyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]acetate (CID 129057116) is ethyl 2-[5-[4-(dimethylsulfamoyl)phenyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[4-(dimethylsulfamoyl)phenyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[4-(dimethylsulfamoyl)phenyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]acetate is CCOC(=O)Cn1[nH]c(-c2ccc(S(=O)(=O)N(C)C)cc2)c(C)c1=O.
What is the InChIKey of ethyl 2-[5-[4-(dimethylsulfamoyl)phenyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]acetate?
The InChIKey is IRLJBDJMQPVXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-5-24-14(20)10-19-16(21)11(2)15(17-19)12-6-8-13(9-7-12)25(22,23)18(3)4/h6-9,17H,5,10H2,1-4H3.
What are the key properties of ethyl 2-[5-[4-(dimethylsulfamoyl)phenyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]acetate?
ethyl 2-[5-[4-(dimethylsulfamoyl)phenyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]acetate has a molecular weight of 367.43 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[4-(dimethylsulfamoyl)phenyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]acetate is sourced from PubChem (CID 129057116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).