About (E)-1-[1-(4-chlorophenyl)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-5-methylpyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
(E)-1-[1-(4-chlorophenyl)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-5-methylpyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 72725134) has the molecular formula C30H25ClN2O4
and a molecular weight of 512.99 g/mol. Its IUPAC name is (E)-1-[1-(4-chlorophenyl)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-5-methylpyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-1-[1-(4-chlorophenyl)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-5-methylpyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-en-1-one |
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| PubChem CID | 72725134 |
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| Molecular Formula | C30H25ClN2O4 |
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| Molecular Weight | 512.99 g/mol |
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| Exact Mass | 512.15 |
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| IUPAC Name | (E)-1-[1-(4-chlorophenyl)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-5-methylpyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-en-1-one |
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| SMILES | COc1ccc(/C=C/C(=O)c2nn(-c3ccc(Cl)cc3)c(C)c2C(=O)/C=C/c2ccc(OC)cc2)cc1 |
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| InChI | InChI=1S/C30H25ClN2O4/c1-20-29(27(34)18-8-21-4-14-25(36-2)15-5-21)30(32-33(20)24-12-10-23(31)11-13-24)28(35)19-9-22-6-16-26(37-3)17-7-22/h4-19H,1-3H3/b18-8+,19-9+ |
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| InChIKey | JFOLEEZLOQAZMN-GCBPPVMSSA-N |
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| XLogP | 6.64 |
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| TPSA | 70.42 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 512.99 |
| LogP ≤ 5 | 6.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (E)-1-[1-(4-chlorophenyl)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-5-methylpyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-en-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (E)-1-[1-(4-chlorophenyl)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-5-methylpyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[1-(4-chlorophenyl)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-5-methylpyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (CID 72725134) is (E)-1-[1-(4-chlorophenyl)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-5-methylpyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[1-(4-chlorophenyl)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-5-methylpyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[1-(4-chlorophenyl)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-5-methylpyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2nn(-c3ccc(Cl)cc3)c(C)c2C(=O)/C=C/c2ccc(OC)cc2)cc1.
What is the InChIKey of (E)-1-[1-(4-chlorophenyl)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-5-methylpyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is JFOLEEZLOQAZMN-GCBPPVMSSA-N. The full InChI is InChI=1S/C30H25ClN2O4/c1-20-29(27(34)18-8-21-4-14-25(36-2)15-5-21)30(32-33(20)24-12-10-23(31)11-13-24)28(35)19-9-22-6-16-26(37-3)17-7-22/h4-19H,1-3H3/b18-8+,19-9+.
What are the key properties of (E)-1-[1-(4-chlorophenyl)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-5-methylpyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
(E)-1-[1-(4-chlorophenyl)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-5-methylpyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 512.99 g/mol, XLogP of 6.64, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-(4-chlorophenyl)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-5-methylpyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 72725134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).