3-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]thiolane-3-carboxylic acid

C12H15N3O3S — CID 76914873

IUPAC3-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]thiolane-3-carboxylic acid
SMILESCn1cc(C=CC(=O)NC2(C(=O)O)CCSC2)cn1
InChIInChI=1S/C12H15N3O3S/c1-15-7-9(6-13-15)2-3-10(16)14-12(11(17)18)4-5-19-8-12/h2-3,6-7H,4-5,8H2,1H3,(H,14,16)(H,17,18)
InChIKeyVJIJLUMUKZSIKK-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.51
Rot. Bonds4

About 3-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]thiolane-3-carboxylic acid

3-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]thiolane-3-carboxylic acid (PubChem CID 76914873) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 3-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]thiolane-3-carboxylic acid
PubChem CID76914873
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name3-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]thiolane-3-carboxylic acid
SMILESCn1cc(C=CC(=O)NC2(C(=O)O)CCSC2)cn1
InChIInChI=1S/C12H15N3O3S/c1-15-7-9(6-13-15)2-3-10(16)14-12(11(17)18)4-5-19-8-12/h2-3,6-7H,4-5,8H2,1H3,(H,14,16)(H,17,18)
InChIKeyVJIJLUMUKZSIKK-UHFFFAOYSA-N
XLogP0.51
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]thiolane-3-carboxylic acid?
The IUPAC name of 3-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]thiolane-3-carboxylic acid (CID 76914873) is 3-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]thiolane-3-carboxylic acid.
What is the SMILES notation for 3-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]thiolane-3-carboxylic acid?
The canonical SMILES for 3-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]thiolane-3-carboxylic acid is Cn1cc(C=CC(=O)NC2(C(=O)O)CCSC2)cn1.
What is the InChIKey of 3-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]thiolane-3-carboxylic acid?
The InChIKey is VJIJLUMUKZSIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-15-7-9(6-13-15)2-3-10(16)14-12(11(17)18)4-5-19-8-12/h2-3,6-7H,4-5,8H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 3-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]thiolane-3-carboxylic acid?
3-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]thiolane-3-carboxylic acid has a molecular weight of 281.34 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]thiolane-3-carboxylic acid is sourced from PubChem (CID 76914873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).