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

C15H18N2O5S — CID 129057246

IUPACethyl 2-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate
SMILESCCOC(=O)Cn1[nH]c(-c2ccc(S(C)(=O)=O)cc2)c(C)c1=O
InChIInChI=1S/C15H18N2O5S/c1-4-22-13(18)9-17-15(19)10(2)14(16-17)11-5-7-12(8-6-11)23(3,20)21/h5-8,16H,4,9H2,1-3H3
InChIKeyAHJVIVBGTGUCIW-UHFFFAOYSA-N
MW338.39 g/mol
LogP1.12
Rot. Bonds5

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

ethyl 2-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate (PubChem CID 129057246) has the molecular formula C15H18N2O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is ethyl 2-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate
PubChem CID129057246
Molecular FormulaC15H18N2O5S
Molecular Weight338.39 g/mol
Exact Mass338.09
IUPAC Nameethyl 2-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate
SMILESCCOC(=O)Cn1[nH]c(-c2ccc(S(C)(=O)=O)cc2)c(C)c1=O
InChIInChI=1S/C15H18N2O5S/c1-4-22-13(18)9-17-15(19)10(2)14(16-17)11-5-7-12(8-6-11)23(3,20)21/h5-8,16H,4,9H2,1-3H3
InChIKeyAHJVIVBGTGUCIW-UHFFFAOYSA-N
XLogP1.12
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 122488161
ethyl 2-(5-methyl-3-oxo-4-propan-2-yl-1H-pyrazol-2-yl)acetate
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3-[2-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid
CID 175204800
ethyl 5-(4-methylsulfonylphenyl)-2H-triazole-4-carboxylate
CID 169398981
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CID 12894114
7-hydroxy-6-(4-methylsulfonylphenyl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 44588516
ethyl 3-(methylamino)-3-(4-methylsulfonylphenyl)butanoate
CID 65236567
ethyl 2-[5,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40952211
ethyl 2-methyl-2-(4-methylsulfonylphenyl)sulfonylpropanoate
CID 67324129
ethyl 2-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]acetate
CID 3809262
ethyl 4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxobutanoate
CID 63898896

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate?
The IUPAC name of ethyl 2-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate (CID 129057246) is ethyl 2-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate is CCOC(=O)Cn1[nH]c(-c2ccc(S(C)(=O)=O)cc2)c(C)c1=O.
What is the InChIKey of ethyl 2-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate?
The InChIKey is AHJVIVBGTGUCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5S/c1-4-22-13(18)9-17-15(19)10(2)14(16-17)11-5-7-12(8-6-11)23(3,20)21/h5-8,16H,4,9H2,1-3H3.
What are the key properties of ethyl 2-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate?
ethyl 2-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate has a molecular weight of 338.39 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate is sourced from PubChem (CID 129057246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).