4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid

C13H19N3O4S — CID 154745838

IUPAC4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid
SMILESCCn1nc(C)c(S(=O)(=O)NC2C=CC(C(=O)O)C2)c1C
InChIInChI=1S/C13H19N3O4S/c1-4-16-9(3)12(8(2)14-16)21(19,20)15-11-6-5-10(7-11)13(17)18/h5-6,10-11,15H,4,7H2,1-3H3,(H,17,18)
InChIKeyWWPUAOPGXNAVMA-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.83
Rot. Bonds5

About 4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid

4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 154745838) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid
PubChem CID154745838
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid
SMILESCCn1nc(C)c(S(=O)(=O)NC2C=CC(C(=O)O)C2)c1C
InChIInChI=1S/C13H19N3O4S/c1-4-16-9(3)12(8(2)14-16)21(19,20)15-11-6-5-10(7-11)13(17)18/h5-6,10-11,15H,4,7H2,1-3H3,(H,17,18)
InChIKeyWWPUAOPGXNAVMA-UHFFFAOYSA-N
XLogP0.83
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid (CID 154745838) is 4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid is CCn1nc(C)c(S(=O)(=O)NC2C=CC(C(=O)O)C2)c1C.
What is the InChIKey of 4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is WWPUAOPGXNAVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-4-16-9(3)12(8(2)14-16)21(19,20)15-11-6-5-10(7-11)13(17)18/h5-6,10-11,15H,4,7H2,1-3H3,(H,17,18).
What are the key properties of 4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid?
4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 154745838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).