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

C13H14N2O5S — CID 129057157

IUPAC2-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]acetic acid
SMILESCc1c(-c2ccc(S(C)(=O)=O)cc2)[nH]n(CC(=O)O)c1=O
InChIInChI=1S/C13H14N2O5S/c1-8-12(14-15(13(8)18)7-11(16)17)9-3-5-10(6-4-9)21(2,19)20/h3-6,14H,7H2,1-2H3,(H,16,17)
InChIKeyJWZNATVBBOBNSW-UHFFFAOYSA-N
MW310.33 g/mol
LogP0.64
Rot. Bonds4

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

2-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]acetic acid (PubChem CID 129057157) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is 2-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]acetic acid
PubChem CID129057157
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name2-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]acetic acid
SMILESCc1c(-c2ccc(S(C)(=O)=O)cc2)[nH]n(CC(=O)O)c1=O
InChIInChI=1S/C13H14N2O5S/c1-8-12(14-15(13(8)18)7-11(16)17)9-3-5-10(6-4-9)21(2,19)20/h3-6,14H,7H2,1-2H3,(H,16,17)
InChIKeyJWZNATVBBOBNSW-UHFFFAOYSA-N
XLogP0.64
TPSA109.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-oxo-2-[2-(4-sulfophenyl)ethyl]-1H-pyrazole-5-carboxylic acid
CID 54193013
3-Carboxy-1-(4-Sulfobenzyl)pyrazoline-5-one
CID 54427297
4-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 87142698
4-methyl-5-(4-methylsulfanylphenyl)-2-propan-2-yl-1H-pyrazol-3-one
CID 118538301
3-(4-Methanesulfonylphenyl)-1,4-dimethyl-1H-pyrazol-5-ol
CID 118538412
ethyl 2-[5-[4-(dimethylsulfamoyl)phenyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]acetate
CID 129057116
4-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]piperidine-1-carboxylic acid
CID 129057141
methyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]acetate
CID 129057192
tert-butyl 4-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]piperidine-1-carboxylate
CID 129057195
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
methyl 2-[4-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate
CID 129057239

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]acetic acid?
The IUPAC name of 2-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]acetic acid (CID 129057157) is 2-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]acetic acid.
What is the SMILES notation for 2-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]acetic acid?
The canonical SMILES for 2-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]acetic acid is Cc1c(-c2ccc(S(C)(=O)=O)cc2)[nH]n(CC(=O)O)c1=O.
What is the InChIKey of 2-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]acetic acid?
The InChIKey is JWZNATVBBOBNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-8-12(14-15(13(8)18)7-11(16)17)9-3-5-10(6-4-9)21(2,19)20/h3-6,14H,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]acetic acid?
2-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]acetic acid has a molecular weight of 310.33 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]acetic acid is sourced from PubChem (CID 129057157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).