About (2-bromophenyl)-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
(2-bromophenyl)-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 98310459) has the molecular formula C32H22BrClFN3O
and a molecular weight of 598.90 g/mol. Its IUPAC name is (2-bromophenyl)-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone.
Molecular Properties
| Compound Name | (2-bromophenyl)-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone |
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| PubChem CID | 98310459 |
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| Molecular Formula | C32H22BrClFN3O |
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| Molecular Weight | 598.90 g/mol |
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| Exact Mass | 597.06 |
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| IUPAC Name | (2-bromophenyl)-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone |
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| SMILES | Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C1=NN(C(=O)c2ccccc2Br)[C@H](c2ccccc2F)C1 |
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| InChI | InChI=1S/C32H22BrClFN3O/c1-19-30(31(20-9-3-2-4-10-20)24-17-21(34)15-16-27(24)36-19)28-18-29(23-12-6-8-14-26(23)35)38(37-28)32(39)22-11-5-7-13-25(22)33/h2-17,29H,18H2,1H3/t29-/m0/s1 |
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| InChIKey | OVQRQFCWQKDLKT-LJAQVGFWSA-N |
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| XLogP | 8.76 |
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| TPSA | 45.56 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 4 |
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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 | 598.90 |
| LogP ≤ 5 | 8.76 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of (2-bromophenyl)-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of (2-bromophenyl)-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone (CID 98310459) is (2-bromophenyl)-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone is Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C1=NN(C(=O)c2ccccc2Br)[C@H](c2ccccc2F)C1.
What is the InChIKey of (2-bromophenyl)-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is OVQRQFCWQKDLKT-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H22BrClFN3O/c1-19-30(31(20-9-3-2-4-10-20)24-17-21(34)15-16-27(24)36-19)28-18-29(23-12-6-8-14-26(23)35)38(37-28)32(39)22-11-5-7-13-25(22)33/h2-17,29H,18H2,1H3/t29-/m0/s1.
What are the key properties of (2-bromophenyl)-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
(2-bromophenyl)-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 598.90 g/mol, XLogP of 8.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 98310459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).