About 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-hydroxy-3-(4-methylphenyl)propan-2-yl]thiophene-2-carboxamide
5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-hydroxy-3-(4-methylphenyl)propan-2-yl]thiophene-2-carboxamide (PubChem CID 25019259) has the molecular formula C29H24Cl2N4O2S
and a molecular weight of 563.51 g/mol. Its IUPAC name is 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-hydroxy-3-(4-methylphenyl)propan-2-yl]thiophene-2-carboxamide.
Molecular Properties
| Compound Name | 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-hydroxy-3-(4-methylphenyl)propan-2-yl]thiophene-2-carboxamide |
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| PubChem CID | 25019259 |
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| Molecular Formula | C29H24Cl2N4O2S |
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| Molecular Weight | 563.51 g/mol |
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| Exact Mass | 562.10 |
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| IUPAC Name | 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-hydroxy-3-(4-methylphenyl)propan-2-yl]thiophene-2-carboxamide |
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| SMILES | Cc1ccc(C[C@@H](CO)NC(=O)c2ccc(-c3cc(-c4cccnc4)nn3-c3ccc(Cl)c(Cl)c3)s2)cc1 |
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| InChI | InChI=1S/C29H24Cl2N4O2S/c1-18-4-6-19(7-5-18)13-21(17-36)33-29(37)28-11-10-27(38-28)26-15-25(20-3-2-12-32-16-20)34-35(26)22-8-9-23(30)24(31)14-22/h2-12,14-16,21,36H,13,17H2,1H3,(H,33,37)/t21-/m0/s1 |
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| InChIKey | AMGSHFNOFCRCRT-NRFANRHFSA-N |
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| XLogP | 6.61 |
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| TPSA | 80.04 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 563.51 |
| LogP ≤ 5 | 6.61 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-hydroxy-3-(4-methylphenyl)propan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-hydroxy-3-(4-methylphenyl)propan-2-yl]thiophene-2-carboxamide (CID 25019259) is 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-hydroxy-3-(4-methylphenyl)propan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-hydroxy-3-(4-methylphenyl)propan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-hydroxy-3-(4-methylphenyl)propan-2-yl]thiophene-2-carboxamide is Cc1ccc(C[C@@H](CO)NC(=O)c2ccc(-c3cc(-c4cccnc4)nn3-c3ccc(Cl)c(Cl)c3)s2)cc1.
What is the InChIKey of 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-hydroxy-3-(4-methylphenyl)propan-2-yl]thiophene-2-carboxamide?
The InChIKey is AMGSHFNOFCRCRT-NRFANRHFSA-N. The full InChI is InChI=1S/C29H24Cl2N4O2S/c1-18-4-6-19(7-5-18)13-21(17-36)33-29(37)28-11-10-27(38-28)26-15-25(20-3-2-12-32-16-20)34-35(26)22-8-9-23(30)24(31)14-22/h2-12,14-16,21,36H,13,17H2,1H3,(H,33,37)/t21-/m0/s1.
What are the key properties of 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-hydroxy-3-(4-methylphenyl)propan-2-yl]thiophene-2-carboxamide?
5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-hydroxy-3-(4-methylphenyl)propan-2-yl]thiophene-2-carboxamide has a molecular weight of 563.51 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-hydroxy-3-(4-methylphenyl)propan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 25019259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).