About [(3R)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
[(3R)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone (PubChem CID 57392483) has the molecular formula C32H25FN4O2
and a molecular weight of 516.58 g/mol. Its IUPAC name is [(3R)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone.
Molecular Properties
| Compound Name | [(3R)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone |
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| PubChem CID | 57392483 |
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| Molecular Formula | C32H25FN4O2 |
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| Molecular Weight | 516.58 g/mol |
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| Exact Mass | 516.20 |
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| IUPAC Name | [(3R)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone |
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| SMILES | COc1ccc(C2=NN(C(=O)c3ccccc3)[C@@H](c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)C2)cc1 |
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| InChI | InChI=1S/C32H25FN4O2/c1-39-27-18-14-22(15-19-27)29-20-30(37(34-29)32(38)24-8-4-2-5-9-24)28-21-36(26-10-6-3-7-11-26)35-31(28)23-12-16-25(33)17-13-23/h2-19,21,30H,20H2,1H3/t30-/m1/s1 |
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| InChIKey | ILTDJBBTMZXEME-SSEXGKCCSA-N |
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| XLogP | 6.68 |
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| TPSA | 59.72 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 516.58 |
| LogP ≤ 5 | 6.68 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [(3R)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The IUPAC name of [(3R)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone (CID 57392483) is [(3R)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone.
What is the SMILES notation for [(3R)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The canonical SMILES for [(3R)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone is COc1ccc(C2=NN(C(=O)c3ccccc3)[C@@H](c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)C2)cc1.
What is the InChIKey of [(3R)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The InChIKey is ILTDJBBTMZXEME-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H25FN4O2/c1-39-27-18-14-22(15-19-27)29-20-30(37(34-29)32(38)24-8-4-2-5-9-24)28-21-36(26-10-6-3-7-11-26)35-31(28)23-12-16-25(33)17-13-23/h2-19,21,30H,20H2,1H3/t30-/m1/s1.
What are the key properties of [(3R)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
[(3R)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone has a molecular weight of 516.58 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone is sourced from PubChem (CID 57392483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).