About 1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazole-4-carboxylic acid
1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazole-4-carboxylic acid (PubChem CID 58000343) has the molecular formula C22H24FN3O3S
and a molecular weight of 429.52 g/mol. Its IUPAC name is 1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazole-4-carboxylic acid.
Molecular Properties
| Compound Name | 1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazole-4-carboxylic acid |
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| PubChem CID | 58000343 |
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| Molecular Formula | C22H24FN3O3S |
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| Molecular Weight | 429.52 g/mol |
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| Exact Mass | 429.15 |
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| IUPAC Name | 1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazole-4-carboxylic acid |
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| SMILES | O=C(O)c1cnn(C/C=C2/CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)c1 |
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| InChI | InChI=1S/C22H24FN3O3S/c23-18-4-2-1-3-17(18)20(21(27)14-5-6-14)25-9-8-19(30)15(12-25)7-10-26-13-16(11-24-26)22(28)29/h1-4,7,11,13-14,19-20,30H,5-6,8-10,12H2,(H,28,29)/b15-7- |
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| InChIKey | IAQIBVQSWOWXLL-CHHVJCJISA-N |
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| XLogP | 3.37 |
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| TPSA | 75.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 429.52 |
| LogP ≤ 5 | 3.37 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazole-4-carboxylic acid (CID 58000343) is 1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(C/C=C2/CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)c1.
What is the InChIKey of 1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazole-4-carboxylic acid?
The InChIKey is IAQIBVQSWOWXLL-CHHVJCJISA-N. The full InChI is InChI=1S/C22H24FN3O3S/c23-18-4-2-1-3-17(18)20(21(27)14-5-6-14)25-9-8-19(30)15(12-25)7-10-26-13-16(11-24-26)22(28)29/h1-4,7,11,13-14,19-20,30H,5-6,8-10,12H2,(H,28,29)/b15-7-.
What are the key properties of 1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazole-4-carboxylic acid?
1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazole-4-carboxylic acid has a molecular weight of 429.52 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 58000343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).