About ethane;(Z)-4-hydroxy-3-methylpent-3-en-2-one;2-phenyl-1H-pyrazol-2-ium;2-phenylpyridine;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide;2-(1H-pyrazol-5-yl)pyridine;pyridine-2-carboxylic acid
ethane;(Z)-4-hydroxy-3-methylpent-3-en-2-one;2-phenyl-1H-pyrazol-2-ium;2-phenylpyridine;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide;2-(1H-pyrazol-5-yl)pyridine;pyridine-2-carboxylic acid (PubChem CID 162226891) has the molecular formula C74H119BN15O4+
and a molecular weight of 1293.68 g/mol. Its IUPAC name is ethane;(Z)-4-hydroxy-3-methylpent-3-en-2-one;2-phenyl-1H-pyrazol-2-ium;2-phenylpyridine;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide;2-(1H-pyrazol-5-yl)pyridine;pyridine-2-carboxylic acid.
Molecular Properties
| Compound Name | ethane;(Z)-4-hydroxy-3-methylpent-3-en-2-one;2-phenyl-1H-pyrazol-2-ium;2-phenylpyridine;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide;2-(1H-pyrazol-5-yl)pyridine;pyridine-2-carboxylic acid |
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| PubChem CID | 162226891 |
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| Molecular Formula | C74H119BN15O4+ |
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| Molecular Weight | 1293.68 g/mol |
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| Exact Mass | 1292.97 |
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| IUPAC Name | ethane;(Z)-4-hydroxy-3-methylpent-3-en-2-one;2-phenyl-1H-pyrazol-2-ium;2-phenylpyridine;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide;2-(1H-pyrazol-5-yl)pyridine;pyridine-2-carboxylic acid |
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| SMILES | C1=N[N+]([B-](n2cccn2)(n2cccn2)n2cccn2)=CC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)/C(C)=C(/C)O.O=C(O)c1ccccn1.c1ccc(-[n+]2ccc[nH]2)cc1.c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccn[nH]2)nc1 |
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| InChI | InChI=1S/C12H13BN8.C11H9N.C9H8N2.C8H7N3.C6H5NO2.C6H10O2.11C2H6/c1-5-14-18(9-1)13(19-10-2-6-15-19,20-11-3-7-16-20)21-12-4-8-17-21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-5-9(6-3-1)11-8-4-7-10-11;1-2-5-9-7(3-1)8-4-6-10-11-8;8-6(9)5-3-1-2-4-7-5;1-4(5(2)7)6(3)8;11*1-2/h1-3,5-12H,4H2;1-9H;1-8H;1-6H,(H,10,11);1-4H,(H,8,9);7H,1-3H3;11*1-2H3/p+1/b;;;;;5-4-;;;;;;;;;;; |
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| InChIKey | CSJAEWIZOSZESM-VSUMBREDSA-O |
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| XLogP | 19.14 |
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| TPSA | 230.45 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 94 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1293.68 |
| LogP ≤ 5 | 19.14 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Analyze ethane;(Z)-4-hydroxy-3-methylpent-3-en-2-one;2-phenyl-1H-pyrazol-2-ium;2-phenylpyridine;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide;2-(1H-pyrazol-5-yl)pyridine;pyridine-2-carboxylic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of ethane;(Z)-4-hydroxy-3-methylpent-3-en-2-one;2-phenyl-1H-pyrazol-2-ium;2-phenylpyridine;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide;2-(1H-pyrazol-5-yl)pyridine;pyridine-2-carboxylic acid?
The IUPAC name of ethane;(Z)-4-hydroxy-3-methylpent-3-en-2-one;2-phenyl-1H-pyrazol-2-ium;2-phenylpyridine;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide;2-(1H-pyrazol-5-yl)pyridine;pyridine-2-carboxylic acid (CID 162226891) is ethane;(Z)-4-hydroxy-3-methylpent-3-en-2-one;2-phenyl-1H-pyrazol-2-ium;2-phenylpyridine;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide;2-(1H-pyrazol-5-yl)pyridine;pyridine-2-carboxylic acid.
What is the SMILES notation for ethane;(Z)-4-hydroxy-3-methylpent-3-en-2-one;2-phenyl-1H-pyrazol-2-ium;2-phenylpyridine;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide;2-(1H-pyrazol-5-yl)pyridine;pyridine-2-carboxylic acid?
The canonical SMILES for ethane;(Z)-4-hydroxy-3-methylpent-3-en-2-one;2-phenyl-1H-pyrazol-2-ium;2-phenylpyridine;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide;2-(1H-pyrazol-5-yl)pyridine;pyridine-2-carboxylic acid is C1=N[N+]([B-](n2cccn2)(n2cccn2)n2cccn2)=CC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)/C(C)=C(/C)O.O=C(O)c1ccccn1.c1ccc(-[n+]2ccc[nH]2)cc1.c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccn[nH]2)nc1.
What is the InChIKey of ethane;(Z)-4-hydroxy-3-methylpent-3-en-2-one;2-phenyl-1H-pyrazol-2-ium;2-phenylpyridine;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide;2-(1H-pyrazol-5-yl)pyridine;pyridine-2-carboxylic acid?
The InChIKey is CSJAEWIZOSZESM-VSUMBREDSA-O. The full InChI is InChI=1S/C12H13BN8.C11H9N.C9H8N2.C8H7N3.C6H5NO2.C6H10O2.11C2H6/c1-5-14-18(9-1)13(19-10-2-6-15-19,20-11-3-7-16-20)21-12-4-8-17-21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-5-9(6-3-1)11-8-4-7-10-11;1-2-5-9-7(3-1)8-4-6-10-11-8;8-6(9)5-3-1-2-4-7-5;1-4(5(2)7)6(3)8;11*1-2/h1-3,5-12H,4H2;1-9H;1-8H;1-6H,(H,10,11);1-4H,(H,8,9);7H,1-3H3;11*1-2H3/p+1/b;;;;;5-4-;;;;;;;;;;;.
What are the key properties of ethane;(Z)-4-hydroxy-3-methylpent-3-en-2-one;2-phenyl-1H-pyrazol-2-ium;2-phenylpyridine;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide;2-(1H-pyrazol-5-yl)pyridine;pyridine-2-carboxylic acid?
ethane;(Z)-4-hydroxy-3-methylpent-3-en-2-one;2-phenyl-1H-pyrazol-2-ium;2-phenylpyridine;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide;2-(1H-pyrazol-5-yl)pyridine;pyridine-2-carboxylic acid has a molecular weight of 1293.68 g/mol, XLogP of 19.14, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-4-hydroxy-3-methylpent-3-en-2-one;2-phenyl-1H-pyrazol-2-ium;2-phenylpyridine;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide;2-(1H-pyrazol-5-yl)pyridine;pyridine-2-carboxylic acid is sourced from PubChem (CID 162226891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).