3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid

C14H19N3O3S — CID 77006921

IUPAC3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1C(=O)C=Cc1cnn(C)c1
InChIInChI=1S/C14H19N3O3S/c1-3-4-13-17(11(9-21-13)14(19)20)12(18)6-5-10-7-15-16(2)8-10/h5-8,11,13H,3-4,9H2,1-2H3,(H,19,20)
InChIKeyKZRVDHVYPHNWJU-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.59
Rot. Bonds5

About 3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid

3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 77006921) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID77006921
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1C(=O)C=Cc1cnn(C)c1
InChIInChI=1S/C14H19N3O3S/c1-3-4-13-17(11(9-21-13)14(19)20)12(18)6-5-10-7-15-16(2)8-10/h5-8,11,13H,3-4,9H2,1-2H3,(H,19,20)
InChIKeyKZRVDHVYPHNWJU-UHFFFAOYSA-N
XLogP1.59
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6E)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14829782
(5R,6Z)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14829784
sodium (5R,6Z)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23713498
4-[(5Z)-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 24457397
(5S)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 53889819
(5S)-3-ethylsulfanyl-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57005271
(5S)-3-ethyl-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57062142
4-[(5Z)-5-[(1-ethylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 60120928
(5R,6Z)-3-ethylsulfanyl-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67901565
(5R,6E)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67901754
(5S,6E)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67901756
(5R)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67901757

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid (CID 77006921) is 3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid is CCCC1SCC(C(=O)O)N1C(=O)C=Cc1cnn(C)c1.
What is the InChIKey of 3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is KZRVDHVYPHNWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-3-4-13-17(11(9-21-13)14(19)20)12(18)6-5-10-7-15-16(2)8-10/h5-8,11,13H,3-4,9H2,1-2H3,(H,19,20).
What are the key properties of 3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid?
3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 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-enoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 77006921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).