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

C14H16N2O5S — CID 175204800

IUPAC3-[2-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid
SMILESCn1[nH]c(-c2ccc(S(C)(=O)=O)cc2)c(CCC(=O)O)c1=O
InChIInChI=1S/C14H16N2O5S/c1-16-14(19)11(7-8-12(17)18)13(15-16)9-3-5-10(6-4-9)22(2,20)21/h3-6,15H,7-8H2,1-2H3,(H,17,18)
InChIKeyWCVFDAKJBGJXPB-UHFFFAOYSA-N
MW324.36 g/mol
LogP0.80
Rot. Bonds5

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

3-[2-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid (PubChem CID 175204800) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is 3-[2-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid
PubChem CID175204800
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Name3-[2-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid
SMILESCn1[nH]c(-c2ccc(S(C)(=O)=O)cc2)c(CCC(=O)O)c1=O
InChIInChI=1S/C14H16N2O5S/c1-16-14(19)11(7-8-12(17)18)13(15-16)9-3-5-10(6-4-9)22(2,20)21/h3-6,15H,7-8H2,1-2H3,(H,17,18)
InChIKeyWCVFDAKJBGJXPB-UHFFFAOYSA-N
XLogP0.80
TPSA109.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrrol-2-yl]propanoic acid
CID 70246798
5-(4-methylsulfonylphenyl)pentanoic acid
CID 98784573
ethyl 2-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate
CID 129057246
3-[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrrol-2-yl]propanoic acid
CID 10524261
2,4-dimethyl-5-phenyl-1H-pyrazol-3-one
CID 10899399
3-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoic acid
CID 83846166
3-(4-chloro-2-methyl-3-oxo-1H-pyrazol-5-yl)propanoic acid
CID 112711540
4-(4-methylsulfonylphenyl)butanamide
CID 66848825
3-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoic acid
CID 11949393
ethane;N-[(2-methyl-3-oxo-5-pyridin-4-yl-1H-pyrazol-4-yl)methyl]acetamide
CID 144778788
4-[methyl-(4-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 43244916
3-[8-(4-methylsulfonylphenyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid
CID 68934622

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid (CID 175204800) is 3-[2-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid is Cn1[nH]c(-c2ccc(S(C)(=O)=O)cc2)c(CCC(=O)O)c1=O.
What is the InChIKey of 3-[2-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid?
The InChIKey is WCVFDAKJBGJXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5S/c1-16-14(19)11(7-8-12(17)18)13(15-16)9-3-5-10(6-4-9)22(2,20)21/h3-6,15H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid?
3-[2-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid has a molecular weight of 324.36 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 175204800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).