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

C18H25N3O5S — CID 129057202

IUPACtert-butyl 2-[5-[4-(dimethylsulfamoyl)phenyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]acetate
SMILESCc1c(-c2ccc(S(=O)(=O)N(C)C)cc2)[nH]n(CC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C18H25N3O5S/c1-12-16(13-7-9-14(10-8-13)27(24,25)20(5)6)19-21(17(12)23)11-15(22)26-18(2,3)4/h7-10,19H,11H2,1-6H3
InChIKeyVUTPPNKTUYCJLI-UHFFFAOYSA-N
MW395.48 g/mol
LogP1.74
Rot. Bonds5

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

tert-butyl 2-[5-[4-(dimethylsulfamoyl)phenyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]acetate (PubChem CID 129057202) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is tert-butyl 2-[5-[4-(dimethylsulfamoyl)phenyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[4-(dimethylsulfamoyl)phenyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]acetate
PubChem CID129057202
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Nametert-butyl 2-[5-[4-(dimethylsulfamoyl)phenyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]acetate
SMILESCc1c(-c2ccc(S(=O)(=O)N(C)C)cc2)[nH]n(CC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C18H25N3O5S/c1-12-16(13-7-9-14(10-8-13)27(24,25)20(5)6)19-21(17(12)23)11-15(22)26-18(2,3)4/h7-10,19H,11H2,1-6H3
InChIKeyVUTPPNKTUYCJLI-UHFFFAOYSA-N
XLogP1.74
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
ethyl 2-[5-[4-(dimethylsulfamoyl)phenyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]acetate
CID 129057116
2-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]acetic acid
CID 129057157
ethyl 2-[4-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate
CID 129057221
methyl 2-[4-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate
CID 129057239
ethyl 2-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate
CID 129057246

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[4-(dimethylsulfamoyl)phenyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]acetate?
The IUPAC name of tert-butyl 2-[5-[4-(dimethylsulfamoyl)phenyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]acetate (CID 129057202) is tert-butyl 2-[5-[4-(dimethylsulfamoyl)phenyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-[4-(dimethylsulfamoyl)phenyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-[4-(dimethylsulfamoyl)phenyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]acetate is Cc1c(-c2ccc(S(=O)(=O)N(C)C)cc2)[nH]n(CC(=O)OC(C)(C)C)c1=O.
What is the InChIKey of tert-butyl 2-[5-[4-(dimethylsulfamoyl)phenyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]acetate?
The InChIKey is VUTPPNKTUYCJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-12-16(13-7-9-14(10-8-13)27(24,25)20(5)6)19-21(17(12)23)11-15(22)26-18(2,3)4/h7-10,19H,11H2,1-6H3.
What are the key properties of tert-butyl 2-[5-[4-(dimethylsulfamoyl)phenyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]acetate?
tert-butyl 2-[5-[4-(dimethylsulfamoyl)phenyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]acetate has a molecular weight of 395.48 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[4-(dimethylsulfamoyl)phenyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]acetate is sourced from PubChem (CID 129057202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).