About (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 55807631) has the molecular formula C27H29FN4O3
and a molecular weight of 476.55 g/mol. Its IUPAC name is (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one |
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| PubChem CID | 55807631 |
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| Molecular Formula | C27H29FN4O3 |
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| Molecular Weight | 476.55 g/mol |
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| Exact Mass | 476.22 |
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| IUPAC Name | (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one |
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| SMILES | COc1cc(C(=O)N2CCN(C(=O)/C=C/c3c(C)nn(-c4ccc(F)cc4)c3C)CC2)ccc1C |
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| InChI | InChI=1S/C27H29FN4O3/c1-18-5-6-21(17-25(18)35-4)27(34)31-15-13-30(14-16-31)26(33)12-11-24-19(2)29-32(20(24)3)23-9-7-22(28)8-10-23/h5-12,17H,13-16H2,1-4H3/b12-11+ |
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| InChIKey | WCZIWSZXFAPRBV-VAWYXSNFSA-N |
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| XLogP | 3.94 |
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| TPSA | 67.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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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 | 476.55 |
| LogP ≤ 5 | 3.94 |
| H-Bond Donors ≤ 5 | 0 |
| 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 (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one (CID 55807631) is (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one is COc1cc(C(=O)N2CCN(C(=O)/C=C/c3c(C)nn(-c4ccc(F)cc4)c3C)CC2)ccc1C.
What is the InChIKey of (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is WCZIWSZXFAPRBV-VAWYXSNFSA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-18-5-6-21(17-25(18)35-4)27(34)31-15-13-30(14-16-31)26(33)12-11-24-19(2)29-32(20(24)3)23-9-7-22(28)8-10-23/h5-12,17H,13-16H2,1-4H3/b12-11+.
What are the key properties of (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 476.55 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 55807631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).