About N-(3-amino-3-oxo-1-phenylmethoxypropyl)-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide
N-(3-amino-3-oxo-1-phenylmethoxypropyl)-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide (PubChem CID 44592602) has the molecular formula C29H23Cl2N5O3S
and a molecular weight of 592.51 g/mol. Its IUPAC name is N-(3-amino-3-oxo-1-phenylmethoxypropyl)-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide.
Molecular Properties
| Compound Name | N-(3-amino-3-oxo-1-phenylmethoxypropyl)-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide |
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| PubChem CID | 44592602 |
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| Molecular Formula | C29H23Cl2N5O3S |
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| Molecular Weight | 592.51 g/mol |
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| Exact Mass | 591.09 |
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| IUPAC Name | N-(3-amino-3-oxo-1-phenylmethoxypropyl)-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide |
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| SMILES | NC(=O)CC(NC(=O)c1ccc(-c2cc(-c3cccnc3)nn2-c2ccc(Cl)c(Cl)c2)s1)OCc1ccccc1 |
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| InChI | InChI=1S/C29H23Cl2N5O3S/c30-21-9-8-20(13-22(21)31)36-24(14-23(35-36)19-7-4-12-33-16-19)25-10-11-26(40-25)29(38)34-28(15-27(32)37)39-17-18-5-2-1-3-6-18/h1-14,16,28H,15,17H2,(H2,32,37)(H,34,38) |
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| InChIKey | GWYYNMBDUABLJQ-UHFFFAOYSA-N |
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| XLogP | 6.12 |
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| TPSA | 112.13 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 592.51 |
| LogP ≤ 5 | 6.12 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(3-amino-3-oxo-1-phenylmethoxypropyl)-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide?
The IUPAC name of N-(3-amino-3-oxo-1-phenylmethoxypropyl)-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide (CID 44592602) is N-(3-amino-3-oxo-1-phenylmethoxypropyl)-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-(3-amino-3-oxo-1-phenylmethoxypropyl)-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide?
The canonical SMILES for N-(3-amino-3-oxo-1-phenylmethoxypropyl)-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide is NC(=O)CC(NC(=O)c1ccc(-c2cc(-c3cccnc3)nn2-c2ccc(Cl)c(Cl)c2)s1)OCc1ccccc1.
What is the InChIKey of N-(3-amino-3-oxo-1-phenylmethoxypropyl)-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide?
The InChIKey is GWYYNMBDUABLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2N5O3S/c30-21-9-8-20(13-22(21)31)36-24(14-23(35-36)19-7-4-12-33-16-19)25-10-11-26(40-25)29(38)34-28(15-27(32)37)39-17-18-5-2-1-3-6-18/h1-14,16,28H,15,17H2,(H2,32,37)(H,34,38).
What are the key properties of N-(3-amino-3-oxo-1-phenylmethoxypropyl)-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide?
N-(3-amino-3-oxo-1-phenylmethoxypropyl)-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide has a molecular weight of 592.51 g/mol, XLogP of 6.12, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxo-1-phenylmethoxypropyl)-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 44592602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).