2-methyl-2-[4-[(2-propan-2-ylsulfonylacetyl)amino]pyrazol-1-yl]propanoic acid

C12H19N3O5S — CID 120696216

IUPAC2-methyl-2-[4-[(2-propan-2-ylsulfonylacetyl)amino]pyrazol-1-yl]propanoic acid
SMILESCC(C)S(=O)(=O)CC(=O)Nc1cnn(C(C)(C)C(=O)O)c1
InChIInChI=1S/C12H19N3O5S/c1-8(2)21(19,20)7-10(16)14-9-5-13-15(6-9)12(3,4)11(17)18/h5-6,8H,7H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyGHPIRKLLKNEEGZ-UHFFFAOYSA-N
MW317.37 g/mol
LogP0.46
Rot. Bonds6

About 2-methyl-2-[4-[(2-propan-2-ylsulfonylacetyl)amino]pyrazol-1-yl]propanoic acid

2-methyl-2-[4-[(2-propan-2-ylsulfonylacetyl)amino]pyrazol-1-yl]propanoic acid (PubChem CID 120696216) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-methyl-2-[4-[(2-propan-2-ylsulfonylacetyl)amino]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[(2-propan-2-ylsulfonylacetyl)amino]pyrazol-1-yl]propanoic acid
PubChem CID120696216
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC Name2-methyl-2-[4-[(2-propan-2-ylsulfonylacetyl)amino]pyrazol-1-yl]propanoic acid
SMILESCC(C)S(=O)(=O)CC(=O)Nc1cnn(C(C)(C)C(=O)O)c1
InChIInChI=1S/C12H19N3O5S/c1-8(2)21(19,20)7-10(16)14-9-5-13-15(6-9)12(3,4)11(17)18/h5-6,8H,7H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyGHPIRKLLKNEEGZ-UHFFFAOYSA-N
XLogP0.46
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-2-[4-(3-propan-2-yloxypropanoylamino)pyrazol-1-yl]propanoic acid
CID 120696798
2-methyl-2-[4-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]pyrazol-1-yl]propanoic acid
CID 120696279
2-[4-(2,3-dimethylpentanoylamino)pyrazol-1-yl]-2-methylpropanoic acid
CID 120697322
2-[4-[[2-(2-methoxyethoxy)acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696437
2-[4-[(2-cyclohexylacetyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696628
2-methyl-2-[4-[[2-(2-methylphenyl)sulfanylacetyl]amino]pyrazol-1-yl]propanoic acid
CID 120696215
2-[4-[3-(4-methoxyphenyl)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696934
2-methyl-2-[4-[[(2S)-2-phenylpropanoyl]amino]pyrazol-1-yl]propanoic acid
CID 120696756
2-[4-[[2-(cyclopropylmethoxy)acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696993
2-methyl-2-[4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pyrazol-1-yl]propanoic acid
CID 120697646
2-methyl-2-[4-[[2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]acetyl]amino]pyrazol-1-yl]propanoic acid
CID 120697209
2-methyl-2-[4-[(1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]pyrazol-1-yl]propanoic acid
CID 120697175

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[(2-propan-2-ylsulfonylacetyl)amino]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[(2-propan-2-ylsulfonylacetyl)amino]pyrazol-1-yl]propanoic acid (CID 120696216) is 2-methyl-2-[4-[(2-propan-2-ylsulfonylacetyl)amino]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[(2-propan-2-ylsulfonylacetyl)amino]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[(2-propan-2-ylsulfonylacetyl)amino]pyrazol-1-yl]propanoic acid is CC(C)S(=O)(=O)CC(=O)Nc1cnn(C(C)(C)C(=O)O)c1.
What is the InChIKey of 2-methyl-2-[4-[(2-propan-2-ylsulfonylacetyl)amino]pyrazol-1-yl]propanoic acid?
The InChIKey is GHPIRKLLKNEEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-8(2)21(19,20)7-10(16)14-9-5-13-15(6-9)12(3,4)11(17)18/h5-6,8H,7H2,1-4H3,(H,14,16)(H,17,18).
What are the key properties of 2-methyl-2-[4-[(2-propan-2-ylsulfonylacetyl)amino]pyrazol-1-yl]propanoic acid?
2-methyl-2-[4-[(2-propan-2-ylsulfonylacetyl)amino]pyrazol-1-yl]propanoic acid has a molecular weight of 317.37 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[(2-propan-2-ylsulfonylacetyl)amino]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 120696216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).