About 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazole-5-carboxylic acid
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazole-5-carboxylic acid (PubChem CID 67533079) has the molecular formula C18H17ClN4O5S
and a molecular weight of 436.88 g/mol. Its IUPAC name is 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazole-5-carboxylic acid.
Molecular Properties
| Compound Name | 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazole-5-carboxylic acid |
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| PubChem CID | 67533079 |
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| Molecular Formula | C18H17ClN4O5S |
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| Molecular Weight | 436.88 g/mol |
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| Exact Mass | 436.06 |
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| IUPAC Name | 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazole-5-carboxylic acid |
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| SMILES | O=C(O)c1cc(C(=O)N2CCC[C@H]2CO)nn1Cc1cc(-c2ccc(Cl)s2)on1 |
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| InChI | InChI=1S/C18H17ClN4O5S/c19-16-4-3-15(29-16)14-6-10(21-28-14)8-23-13(18(26)27)7-12(20-23)17(25)22-5-1-2-11(22)9-24/h3-4,6-7,11,24H,1-2,5,8-9H2,(H,26,27)/t11-/m0/s1 |
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| InChIKey | KHYGGKDGRBTBTN-NSHDSACASA-N |
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| XLogP | 2.60 |
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| TPSA | 121.69 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 436.88 |
| LogP ≤ 5 | 2.60 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazole-5-carboxylic acid?
The IUPAC name of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazole-5-carboxylic acid (CID 67533079) is 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazole-5-carboxylic acid is O=C(O)c1cc(C(=O)N2CCC[C@H]2CO)nn1Cc1cc(-c2ccc(Cl)s2)on1.
What is the InChIKey of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazole-5-carboxylic acid?
The InChIKey is KHYGGKDGRBTBTN-NSHDSACASA-N. The full InChI is InChI=1S/C18H17ClN4O5S/c19-16-4-3-15(29-16)14-6-10(21-28-14)8-23-13(18(26)27)7-12(20-23)17(25)22-5-1-2-11(22)9-24/h3-4,6-7,11,24H,1-2,5,8-9H2,(H,26,27)/t11-/m0/s1.
What are the key properties of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazole-5-carboxylic acid?
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazole-5-carboxylic acid has a molecular weight of 436.88 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 67533079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).