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

C14H16N2O5S — CID 129057192

IUPACmethyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]acetate
SMILESCOC(=O)Cc1c(-c2ccc(S(C)(=O)=O)cc2)[nH]n(C)c1=O
InChIInChI=1S/C14H16N2O5S/c1-16-14(18)11(8-12(17)21-2)13(15-16)9-4-6-10(7-5-9)22(3,19)20/h4-7,15H,8H2,1-3H3
InChIKeyREMRPVZCXIOWGA-UHFFFAOYSA-N
MW324.36 g/mol
LogP0.50
Rot. Bonds4

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

methyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]acetate (PubChem CID 129057192) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is methyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]acetate
PubChem CID129057192
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Namemethyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]acetate
SMILESCOC(=O)Cc1c(-c2ccc(S(C)(=O)=O)cc2)[nH]n(C)c1=O
InChIInChI=1S/C14H16N2O5S/c1-16-14(18)11(8-12(17)21-2)13(15-16)9-4-6-10(7-5-9)22(3,19)20/h4-7,15H,8H2,1-3H3
InChIKeyREMRPVZCXIOWGA-UHFFFAOYSA-N
XLogP0.50
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]acetate (CID 129057192) is methyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]acetate is COC(=O)Cc1c(-c2ccc(S(C)(=O)=O)cc2)[nH]n(C)c1=O.
What is the InChIKey of methyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]acetate?
The InChIKey is REMRPVZCXIOWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5S/c1-16-14(18)11(8-12(17)21-2)13(15-16)9-4-6-10(7-5-9)22(3,19)20/h4-7,15H,8H2,1-3H3.
What are the key properties of methyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]acetate?
methyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]acetate has a molecular weight of 324.36 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]acetate is sourced from PubChem (CID 129057192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).