About N-[(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide
N-[(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide (PubChem CID 5349525) has the molecular formula C32H26FN5O2
and a molecular weight of 531.59 g/mol. Its IUPAC name is N-[(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide.
Molecular Properties
| Compound Name | N-[(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide |
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| PubChem CID | 5349525 |
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| Molecular Formula | C32H26FN5O2 |
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| Molecular Weight | 531.59 g/mol |
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| Exact Mass | 531.21 |
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| IUPAC Name | N-[(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide |
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| SMILES | Cc1ccc(C(=O)N/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)C(=O)NCc2cccnc2)cc1 |
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| InChI | InChI=1S/C32H26FN5O2/c1-22-9-11-25(12-10-22)31(39)36-29(32(40)35-20-23-6-5-17-34-19-23)18-26-21-38(28-7-3-2-4-8-28)37-30(26)24-13-15-27(33)16-14-24/h2-19,21H,20H2,1H3,(H,35,40)(H,36,39)/b29-18- |
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| InChIKey | MFMWLOUFIJDOMA-MIXAMLLLSA-N |
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| XLogP | 5.47 |
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| TPSA | 88.91 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 531.59 |
| LogP ≤ 5 | 5.47 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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 N-[(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide (CID 5349525) is N-[(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)C(=O)NCc2cccnc2)cc1.
What is the InChIKey of N-[(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is MFMWLOUFIJDOMA-MIXAMLLLSA-N. The full InChI is InChI=1S/C32H26FN5O2/c1-22-9-11-25(12-10-22)31(39)36-29(32(40)35-20-23-6-5-17-34-19-23)18-26-21-38(28-7-3-2-4-8-28)37-30(26)24-13-15-27(33)16-14-24/h2-19,21H,20H2,1H3,(H,35,40)(H,36,39)/b29-18-.
What are the key properties of N-[(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide?
N-[(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 531.59 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 5349525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).