2-[(5-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-prop-2-enylamino]acetic acid

C12H19N3O4S — CID 166273766

IUPAC2-[(5-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)c1cnn(C(C)C)c1C
InChIInChI=1S/C12H19N3O4S/c1-5-6-14(8-12(16)17)20(18,19)11-7-13-15(9(2)3)10(11)4/h5,7,9H,1,6,8H2,2-4H3,(H,16,17)
InChIKeyLJNBFYUIMSTBBB-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.03
Rot. Bonds7

About 2-[(5-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-prop-2-enylamino]acetic acid

2-[(5-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-prop-2-enylamino]acetic acid (PubChem CID 166273766) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[(5-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-prop-2-enylamino]acetic acid
PubChem CID166273766
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name2-[(5-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)c1cnn(C(C)C)c1C
InChIInChI=1S/C12H19N3O4S/c1-5-6-14(8-12(16)17)20(18,19)11-7-13-15(9(2)3)10(11)4/h5,7,9H,1,6,8H2,2-4H3,(H,16,17)
InChIKeyLJNBFYUIMSTBBB-UHFFFAOYSA-N
XLogP1.03
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(5-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-prop-2-enylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(5-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-prop-2-enylamino]acetic acid (CID 166273766) is 2-[(5-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(5-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(5-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)S(=O)(=O)c1cnn(C(C)C)c1C.
What is the InChIKey of 2-[(5-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-prop-2-enylamino]acetic acid?
The InChIKey is LJNBFYUIMSTBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-5-6-14(8-12(16)17)20(18,19)11-7-13-15(9(2)3)10(11)4/h5,7,9H,1,6,8H2,2-4H3,(H,16,17).
What are the key properties of 2-[(5-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-prop-2-enylamino]acetic acid?
2-[(5-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-prop-2-enylamino]acetic acid has a molecular weight of 301.37 g/mol, XLogP of 1.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 166273766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).