About 2-[2-[1-(4-carbamoylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-3-(2-phenylethynyl)-1-pyridinyl]acetic acid
2-[2-[1-(4-carbamoylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-3-(2-phenylethynyl)-1-pyridinyl]acetic acid (PubChem CID 118959425) has the molecular formula C31H22ClN5O5S
and a molecular weight of 612.07 g/mol. Its IUPAC name is 2-[2-[1-(4-carbamoylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-3-(2-phenylethynyl)-1-pyridinyl]acetic acid.
Molecular Properties
| Compound Name | 2-[2-[1-(4-carbamoylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-3-(2-phenylethynyl)-1-pyridinyl]acetic acid |
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| PubChem CID | 118959425 |
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| Molecular Formula | C31H22ClN5O5S |
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| Molecular Weight | 612.07 g/mol |
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| Exact Mass | 611.10 |
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| IUPAC Name | 2-[2-[1-(4-carbamoylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-3-(2-phenylethynyl)-1-pyridinyl]acetic acid |
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| SMILES | NC(=O)c1ccc(C(=O)n2nc(-c3c(C#Cc4ccccc4)ccc(=O)n3CC(=O)O)cc2NCc2ccc(Cl)s2)cc1 |
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| InChI | InChI=1S/C31H22ClN5O5S/c32-25-14-13-23(43-25)17-34-26-16-24(35-37(26)31(42)22-10-8-21(9-11-22)30(33)41)29-20(7-6-19-4-2-1-3-5-19)12-15-27(38)36(29)18-28(39)40/h1-5,8-16,34H,17-18H2,(H2,33,41)(H,39,40) |
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| InChIKey | QMVYGHFJIGPVFY-UHFFFAOYSA-N |
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| XLogP | 4.31 |
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| TPSA | 149.31 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 612.07 |
| LogP ≤ 5 | 4.31 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[1-(4-carbamoylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-3-(2-phenylethynyl)-1-pyridinyl]acetic acid?
The IUPAC name of 2-[2-[1-(4-carbamoylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-3-(2-phenylethynyl)-1-pyridinyl]acetic acid (CID 118959425) is 2-[2-[1-(4-carbamoylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-3-(2-phenylethynyl)-1-pyridinyl]acetic acid.
What is the SMILES notation for 2-[2-[1-(4-carbamoylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-3-(2-phenylethynyl)-1-pyridinyl]acetic acid?
The canonical SMILES for 2-[2-[1-(4-carbamoylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-3-(2-phenylethynyl)-1-pyridinyl]acetic acid is NC(=O)c1ccc(C(=O)n2nc(-c3c(C#Cc4ccccc4)ccc(=O)n3CC(=O)O)cc2NCc2ccc(Cl)s2)cc1.
What is the InChIKey of 2-[2-[1-(4-carbamoylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-3-(2-phenylethynyl)-1-pyridinyl]acetic acid?
The InChIKey is QMVYGHFJIGPVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClN5O5S/c32-25-14-13-23(43-25)17-34-26-16-24(35-37(26)31(42)22-10-8-21(9-11-22)30(33)41)29-20(7-6-19-4-2-1-3-5-19)12-15-27(38)36(29)18-28(39)40/h1-5,8-16,34H,17-18H2,(H2,33,41)(H,39,40).
What are the key properties of 2-[2-[1-(4-carbamoylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-3-(2-phenylethynyl)-1-pyridinyl]acetic acid?
2-[2-[1-(4-carbamoylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-3-(2-phenylethynyl)-1-pyridinyl]acetic acid has a molecular weight of 612.07 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(4-carbamoylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-3-(2-phenylethynyl)-1-pyridinyl]acetic acid is sourced from PubChem (CID 118959425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).