About disodium;1-benzylpyrazole-3-carboxylic acid;2-benzylpyrazole-3-carboxylic acid;ethyl 1-benzylpyrazole-3-carboxylate;ethyl 2-benzylpyrazole-3-carboxylate;methanol;dihydroxide
disodium;1-benzylpyrazole-3-carboxylic acid;2-benzylpyrazole-3-carboxylic acid;ethyl 1-benzylpyrazole-3-carboxylate;ethyl 2-benzylpyrazole-3-carboxylate;methanol;dihydroxide (PubChem CID 158307326) has the molecular formula C50H58N8Na2O12
and a molecular weight of 1009.04 g/mol. Its IUPAC name is disodium;1-benzylpyrazole-3-carboxylic acid;2-benzylpyrazole-3-carboxylic acid;ethyl 1-benzylpyrazole-3-carboxylate;ethyl 2-benzylpyrazole-3-carboxylate;methanol;dihydroxide.
Molecular Properties
| Compound Name | disodium;1-benzylpyrazole-3-carboxylic acid;2-benzylpyrazole-3-carboxylic acid;ethyl 1-benzylpyrazole-3-carboxylate;ethyl 2-benzylpyrazole-3-carboxylate;methanol;dihydroxide |
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| PubChem CID | 158307326 |
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| Molecular Formula | C50H58N8Na2O12 |
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| Molecular Weight | 1009.04 g/mol |
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| Exact Mass | 1008.40 |
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| IUPAC Name | disodium;1-benzylpyrazole-3-carboxylic acid;2-benzylpyrazole-3-carboxylic acid;ethyl 1-benzylpyrazole-3-carboxylate;ethyl 2-benzylpyrazole-3-carboxylate;methanol;dihydroxide |
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| SMILES | CCOC(=O)c1ccn(Cc2ccccc2)n1.CCOC(=O)c1ccnn1Cc1ccccc1.CO.CO.O=C(O)c1ccn(Cc2ccccc2)n1.O=C(O)c1ccnn1Cc1ccccc1.[Na+].[Na+].[OH-].[OH-] |
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| InChI | InChI=1S/2C13H14N2O2.2C11H10N2O2.2CH4O.2Na.2H2O/c1-2-17-13(16)12-8-9-15(14-12)10-11-6-4-3-5-7-11;1-2-17-13(16)12-8-9-14-15(12)10-11-6-4-3-5-7-11;14-11(15)10-6-7-13(12-10)8-9-4-2-1-3-5-9;14-11(15)10-6-7-12-13(10)8-9-4-2-1-3-5-9;2*1-2;;;;/h2*3-9H,2,10H2,1H3;2*1-7H,8H2,(H,14,15);2*2H,1H3;;;2*1H2/q;;;;;;2*+1;;/p-2 |
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| InChIKey | GNFXDRNDJVLTAS-UHFFFAOYSA-L |
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| XLogP | 0.35 |
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| TPSA | 298.94 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 18 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 72 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1009.04 |
| LogP ≤ 5 | 0.35 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 18 |
Analyze disodium;1-benzylpyrazole-3-carboxylic acid;2-benzylpyrazole-3-carboxylic acid;ethyl 1-benzylpyrazole-3-carboxylate;ethyl 2-benzylpyrazole-3-carboxylate;methanol;dihydroxide with MolForge
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Frequently Asked Questions
What is the IUPAC name of disodium;1-benzylpyrazole-3-carboxylic acid;2-benzylpyrazole-3-carboxylic acid;ethyl 1-benzylpyrazole-3-carboxylate;ethyl 2-benzylpyrazole-3-carboxylate;methanol;dihydroxide?
The IUPAC name of disodium;1-benzylpyrazole-3-carboxylic acid;2-benzylpyrazole-3-carboxylic acid;ethyl 1-benzylpyrazole-3-carboxylate;ethyl 2-benzylpyrazole-3-carboxylate;methanol;dihydroxide (CID 158307326) is disodium;1-benzylpyrazole-3-carboxylic acid;2-benzylpyrazole-3-carboxylic acid;ethyl 1-benzylpyrazole-3-carboxylate;ethyl 2-benzylpyrazole-3-carboxylate;methanol;dihydroxide.
What is the SMILES notation for disodium;1-benzylpyrazole-3-carboxylic acid;2-benzylpyrazole-3-carboxylic acid;ethyl 1-benzylpyrazole-3-carboxylate;ethyl 2-benzylpyrazole-3-carboxylate;methanol;dihydroxide?
The canonical SMILES for disodium;1-benzylpyrazole-3-carboxylic acid;2-benzylpyrazole-3-carboxylic acid;ethyl 1-benzylpyrazole-3-carboxylate;ethyl 2-benzylpyrazole-3-carboxylate;methanol;dihydroxide is CCOC(=O)c1ccn(Cc2ccccc2)n1.CCOC(=O)c1ccnn1Cc1ccccc1.CO.CO.O=C(O)c1ccn(Cc2ccccc2)n1.O=C(O)c1ccnn1Cc1ccccc1.[Na+].[Na+].[OH-].[OH-].
What is the InChIKey of disodium;1-benzylpyrazole-3-carboxylic acid;2-benzylpyrazole-3-carboxylic acid;ethyl 1-benzylpyrazole-3-carboxylate;ethyl 2-benzylpyrazole-3-carboxylate;methanol;dihydroxide?
The InChIKey is GNFXDRNDJVLTAS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H14N2O2.2C11H10N2O2.2CH4O.2Na.2H2O/c1-2-17-13(16)12-8-9-15(14-12)10-11-6-4-3-5-7-11;1-2-17-13(16)12-8-9-14-15(12)10-11-6-4-3-5-7-11;14-11(15)10-6-7-13(12-10)8-9-4-2-1-3-5-9;14-11(15)10-6-7-12-13(10)8-9-4-2-1-3-5-9;2*1-2;;;;/h2*3-9H,2,10H2,1H3;2*1-7H,8H2,(H,14,15);2*2H,1H3;;;2*1H2/q;;;;;;2*+1;;/p-2.
What are the key properties of disodium;1-benzylpyrazole-3-carboxylic acid;2-benzylpyrazole-3-carboxylic acid;ethyl 1-benzylpyrazole-3-carboxylate;ethyl 2-benzylpyrazole-3-carboxylate;methanol;dihydroxide?
disodium;1-benzylpyrazole-3-carboxylic acid;2-benzylpyrazole-3-carboxylic acid;ethyl 1-benzylpyrazole-3-carboxylate;ethyl 2-benzylpyrazole-3-carboxylate;methanol;dihydroxide has a molecular weight of 1009.04 g/mol, XLogP of 0.35, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-benzylpyrazole-3-carboxylic acid;2-benzylpyrazole-3-carboxylic acid;ethyl 1-benzylpyrazole-3-carboxylate;ethyl 2-benzylpyrazole-3-carboxylate;methanol;dihydroxide is sourced from PubChem (CID 158307326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).