About (E)-1-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one
(E)-1-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one (PubChem CID 45277747) has the molecular formula C32H27N5O3
and a molecular weight of 529.60 g/mol. Its IUPAC name is (E)-1-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-1-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one |
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| PubChem CID | 45277747 |
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| Molecular Formula | C32H27N5O3 |
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| Molecular Weight | 529.60 g/mol |
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| Exact Mass | 529.21 |
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| IUPAC Name | (E)-1-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one |
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| SMILES | Cc1ccc(-n2cc(C(=O)c3ccccc3)c(C(=O)c3cn(-c4ccccc4)nc3C(=O)/C=C/N(C)C)n2)cc1 |
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| InChI | InChI=1S/C32H27N5O3/c1-22-14-16-25(17-15-22)37-21-27(31(39)23-10-6-4-7-11-23)30(34-37)32(40)26-20-36(24-12-8-5-9-13-24)33-29(26)28(38)18-19-35(2)3/h4-21H,1-3H3/b19-18+ |
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| InChIKey | ZQQMMPFKXORURQ-VHEBQXMUSA-N |
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| XLogP | 5.09 |
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| TPSA | 90.09 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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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 | 529.60 |
| LogP ≤ 5 | 5.09 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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)-1-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one (CID 45277747) is (E)-1-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one is Cc1ccc(-n2cc(C(=O)c3ccccc3)c(C(=O)c3cn(-c4ccccc4)nc3C(=O)/C=C/N(C)C)n2)cc1.
What is the InChIKey of (E)-1-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is ZQQMMPFKXORURQ-VHEBQXMUSA-N. The full InChI is InChI=1S/C32H27N5O3/c1-22-14-16-25(17-15-22)37-21-27(31(39)23-10-6-4-7-11-23)30(34-37)32(40)26-20-36(24-12-8-5-9-13-24)33-29(26)28(38)18-19-35(2)3/h4-21H,1-3H3/b19-18+.
What are the key properties of (E)-1-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one?
(E)-1-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 529.60 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 45277747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).