3-(1,5-dimethylpyrazol-4-yl)-2-[(1-ethylimidazol-4-yl)sulfonylamino]propanoic acid

C13H19N5O4S — CID 167921639

IUPAC3-(1,5-dimethylpyrazol-4-yl)-2-[(1-ethylimidazol-4-yl)sulfonylamino]propanoic acid
SMILESCCn1cnc(S(=O)(=O)NC(Cc2cnn(C)c2C)C(=O)O)c1
InChIInChI=1S/C13H19N5O4S/c1-4-18-7-12(14-8-18)23(21,22)16-11(13(19)20)5-10-6-15-17(3)9(10)2/h6-8,11,16H,4-5H2,1-3H3,(H,19,20)
InChIKeyIBMRJEAFEOJQSG-UHFFFAOYSA-N
MW341.39 g/mol
LogP-0.08
Rot. Bonds7

About 3-(1,5-dimethylpyrazol-4-yl)-2-[(1-ethylimidazol-4-yl)sulfonylamino]propanoic acid

3-(1,5-dimethylpyrazol-4-yl)-2-[(1-ethylimidazol-4-yl)sulfonylamino]propanoic acid (PubChem CID 167921639) has the molecular formula C13H19N5O4S and a molecular weight of 341.39 g/mol. Its IUPAC name is 3-(1,5-dimethylpyrazol-4-yl)-2-[(1-ethylimidazol-4-yl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-(1,5-dimethylpyrazol-4-yl)-2-[(1-ethylimidazol-4-yl)sulfonylamino]propanoic acid
PubChem CID167921639
Molecular FormulaC13H19N5O4S
Molecular Weight341.39 g/mol
Exact Mass341.12
IUPAC Name3-(1,5-dimethylpyrazol-4-yl)-2-[(1-ethylimidazol-4-yl)sulfonylamino]propanoic acid
SMILESCCn1cnc(S(=O)(=O)NC(Cc2cnn(C)c2C)C(=O)O)c1
InChIInChI=1S/C13H19N5O4S/c1-4-18-7-12(14-8-18)23(21,22)16-11(13(19)20)5-10-6-15-17(3)9(10)2/h6-8,11,16H,4-5H2,1-3H3,(H,19,20)
InChIKeyIBMRJEAFEOJQSG-UHFFFAOYSA-N
XLogP-0.08
TPSA119.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,5-dimethylpyrazol-4-yl)-2-[(1-ethylimidazol-4-yl)sulfonylamino]propanoic acid?
The IUPAC name of 3-(1,5-dimethylpyrazol-4-yl)-2-[(1-ethylimidazol-4-yl)sulfonylamino]propanoic acid (CID 167921639) is 3-(1,5-dimethylpyrazol-4-yl)-2-[(1-ethylimidazol-4-yl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-(1,5-dimethylpyrazol-4-yl)-2-[(1-ethylimidazol-4-yl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-(1,5-dimethylpyrazol-4-yl)-2-[(1-ethylimidazol-4-yl)sulfonylamino]propanoic acid is CCn1cnc(S(=O)(=O)NC(Cc2cnn(C)c2C)C(=O)O)c1.
What is the InChIKey of 3-(1,5-dimethylpyrazol-4-yl)-2-[(1-ethylimidazol-4-yl)sulfonylamino]propanoic acid?
The InChIKey is IBMRJEAFEOJQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O4S/c1-4-18-7-12(14-8-18)23(21,22)16-11(13(19)20)5-10-6-15-17(3)9(10)2/h6-8,11,16H,4-5H2,1-3H3,(H,19,20).
What are the key properties of 3-(1,5-dimethylpyrazol-4-yl)-2-[(1-ethylimidazol-4-yl)sulfonylamino]propanoic acid?
3-(1,5-dimethylpyrazol-4-yl)-2-[(1-ethylimidazol-4-yl)sulfonylamino]propanoic acid has a molecular weight of 341.39 g/mol, XLogP of -0.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-dimethylpyrazol-4-yl)-2-[(1-ethylimidazol-4-yl)sulfonylamino]propanoic acid is sourced from PubChem (CID 167921639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).