About 1-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-3-[4-(5-fluoropyrimidin-2-yl)cyclohept-4-en-1-yl]propan-2-one
1-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-3-[4-(5-fluoropyrimidin-2-yl)cyclohept-4-en-1-yl]propan-2-one (PubChem CID 123955663) has the molecular formula C30H28F2N4O
and a molecular weight of 498.58 g/mol. Its IUPAC name is 1-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-3-[4-(5-fluoropyrimidin-2-yl)cyclohept-4-en-1-yl]propan-2-one.
Molecular Properties
| Compound Name | 1-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-3-[4-(5-fluoropyrimidin-2-yl)cyclohept-4-en-1-yl]propan-2-one |
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| PubChem CID | 123955663 |
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| Molecular Formula | C30H28F2N4O |
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| Molecular Weight | 498.58 g/mol |
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| Exact Mass | 498.22 |
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| IUPAC Name | 1-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-3-[4-(5-fluoropyrimidin-2-yl)cyclohept-4-en-1-yl]propan-2-one |
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| SMILES | Cc1cc(-c2cc(-c3ccccc3)n(CC(=O)CC3CCC=C(c4ncc(F)cn4)CC3)n2)ccc1F |
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| InChI | InChI=1S/C30H28F2N4O/c1-20-14-24(12-13-27(20)32)28-16-29(22-7-3-2-4-8-22)36(35-28)19-26(37)15-21-6-5-9-23(11-10-21)30-33-17-25(31)18-34-30/h2-4,7-9,12-14,16-18,21H,5-6,10-11,15,19H2,1H3 |
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| InChIKey | JKEKEHGQWKQTRV-UHFFFAOYSA-N |
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| XLogP | 6.83 |
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| TPSA | 60.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 498.58 |
| LogP ≤ 5 | 6.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-3-[4-(5-fluoropyrimidin-2-yl)cyclohept-4-en-1-yl]propan-2-one?
The IUPAC name of 1-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-3-[4-(5-fluoropyrimidin-2-yl)cyclohept-4-en-1-yl]propan-2-one (CID 123955663) is 1-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-3-[4-(5-fluoropyrimidin-2-yl)cyclohept-4-en-1-yl]propan-2-one.
What is the SMILES notation for 1-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-3-[4-(5-fluoropyrimidin-2-yl)cyclohept-4-en-1-yl]propan-2-one?
The canonical SMILES for 1-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-3-[4-(5-fluoropyrimidin-2-yl)cyclohept-4-en-1-yl]propan-2-one is Cc1cc(-c2cc(-c3ccccc3)n(CC(=O)CC3CCC=C(c4ncc(F)cn4)CC3)n2)ccc1F.
What is the InChIKey of 1-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-3-[4-(5-fluoropyrimidin-2-yl)cyclohept-4-en-1-yl]propan-2-one?
The InChIKey is JKEKEHGQWKQTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N4O/c1-20-14-24(12-13-27(20)32)28-16-29(22-7-3-2-4-8-22)36(35-28)19-26(37)15-21-6-5-9-23(11-10-21)30-33-17-25(31)18-34-30/h2-4,7-9,12-14,16-18,21H,5-6,10-11,15,19H2,1H3.
What are the key properties of 1-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-3-[4-(5-fluoropyrimidin-2-yl)cyclohept-4-en-1-yl]propan-2-one?
1-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-3-[4-(5-fluoropyrimidin-2-yl)cyclohept-4-en-1-yl]propan-2-one has a molecular weight of 498.58 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-3-[4-(5-fluoropyrimidin-2-yl)cyclohept-4-en-1-yl]propan-2-one is sourced from PubChem (CID 123955663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).