About (E)-1-[4-[4-benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one
(E)-1-[4-[4-benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one (PubChem CID 45277903) has the molecular formula C31H24ClN5O3
and a molecular weight of 550.02 g/mol. Its IUPAC name is (E)-1-[4-[4-benzoyl-1-(4-chlorophenyl)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-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one |
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| PubChem CID | 45277903 |
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| Molecular Formula | C31H24ClN5O3 |
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| Molecular Weight | 550.02 g/mol |
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| Exact Mass | 549.16 |
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| IUPAC Name | (E)-1-[4-[4-benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one |
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| SMILES | CN(C)/C=C/C(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccc(Cl)cc2)cc1C(=O)c1ccccc1 |
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| InChI | InChI=1S/C31H24ClN5O3/c1-35(2)18-17-27(38)28-25(19-36(33-28)23-11-7-4-8-12-23)31(40)29-26(30(39)21-9-5-3-6-10-21)20-37(34-29)24-15-13-22(32)14-16-24/h3-20H,1-2H3/b18-17+ |
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| InChIKey | WJBMOBUCEGEMQV-ISLYRVAYSA-N |
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| XLogP | 5.43 |
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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 | 550.02 |
| LogP ≤ 5 | 5.43 |
| 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-chlorophenyl)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-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one (CID 45277903) is (E)-1-[4-[4-benzoyl-1-(4-chlorophenyl)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-chlorophenyl)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-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one is CN(C)/C=C/C(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccc(Cl)cc2)cc1C(=O)c1ccccc1.
What is the InChIKey of (E)-1-[4-[4-benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is WJBMOBUCEGEMQV-ISLYRVAYSA-N. The full InChI is InChI=1S/C31H24ClN5O3/c1-35(2)18-17-27(38)28-25(19-36(33-28)23-11-7-4-8-12-23)31(40)29-26(30(39)21-9-5-3-6-10-21)20-37(34-29)24-15-13-22(32)14-16-24/h3-20H,1-2H3/b18-17+.
What are the key properties of (E)-1-[4-[4-benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one?
(E)-1-[4-[4-benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 550.02 g/mol, XLogP of 5.43, 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-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 45277903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).