About (E)-N-cyclopropyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
(E)-N-cyclopropyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 37484166) has the molecular formula C22H23N3OS
and a molecular weight of 377.51 g/mol. Its IUPAC name is (E)-N-cyclopropyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide.
Molecular Properties
| Compound Name | (E)-N-cyclopropyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide |
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| PubChem CID | 37484166 |
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| Molecular Formula | C22H23N3OS |
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| Molecular Weight | 377.51 g/mol |
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| Exact Mass | 377.16 |
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| IUPAC Name | (E)-N-cyclopropyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide |
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| SMILES | Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)N(Cc1cccs1)C1CC1 |
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| InChI | InChI=1S/C22H23N3OS/c1-16-21(17(2)25(23-16)19-7-4-3-5-8-19)12-13-22(26)24(18-10-11-18)15-20-9-6-14-27-20/h3-9,12-14,18H,10-11,15H2,1-2H3/b13-12+ |
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| InChIKey | SVDZPWPOSNSPEF-OUKQBFOZSA-N |
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| XLogP | 4.76 |
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| TPSA | 38.13 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 27 |
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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 | 377.51 |
| LogP ≤ 5 | 4.76 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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 (E)-N-cyclopropyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-N-cyclopropyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 37484166) is (E)-N-cyclopropyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-N-cyclopropyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-N-cyclopropyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide is Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)N(Cc1cccs1)C1CC1.
What is the InChIKey of (E)-N-cyclopropyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is SVDZPWPOSNSPEF-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H23N3OS/c1-16-21(17(2)25(23-16)19-7-4-3-5-8-19)12-13-22(26)24(18-10-11-18)15-20-9-6-14-27-20/h3-9,12-14,18H,10-11,15H2,1-2H3/b13-12+.
What are the key properties of (E)-N-cyclopropyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
(E)-N-cyclopropyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 377.51 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-cyclopropyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 37484166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).