Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 01:10:24 UTC |
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Update Date | 2021-09-26 22:58:04 UTC |
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HMDB ID | HMDB0248018 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1-(2,4-Dichlorobenzyl)-1H-indazole-3-carbohydrazide |
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Description | 1-(2,4-Dichlorobenzyl)-1H-indazole-3-carbohydrazide belongs to the class of organic compounds known as indazole-3-carboxamides. These are aromatic compounds containing an indazole ring system that is substituted at the 3-position with a carboxamide group. Based on a literature review a significant number of articles have been published on 1-(2,4-Dichlorobenzyl)-1H-indazole-3-carbohydrazide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(2,4-dichlorobenzyl)-1h-indazole-3-carbohydrazide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(2,4-Dichlorobenzyl)-1H-indazole-3-carbohydrazide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | NNC(=O)C1=NN(CC2=C(Cl)C=C(Cl)C=C2)C2=CC=CC=C12 InChI=1S/C15H12Cl2N4O/c16-10-6-5-9(12(17)7-10)8-21-13-4-2-1-3-11(13)14(20-21)15(22)19-18/h1-7H,8,18H2,(H,19,22) |
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Synonyms | Value | Source |
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1-(2,4-Dichlorobenzyl)indazole-3-carbohydrazide | HMDB |
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Chemical Formula | C15H12Cl2N4O |
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Average Molecular Weight | 335.19 |
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Monoisotopic Molecular Weight | 334.0388164 |
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IUPAC Name | 1-[(2,4-dichlorophenyl)methyl]-1H-indazole-3-carbohydrazide |
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Traditional Name | adjudin |
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CAS Registry Number | Not Available |
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SMILES | NNC(=O)C1=NN(CC2=C(Cl)C=C(Cl)C=C2)C2=CC=CC=C12 |
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InChI Identifier | InChI=1S/C15H12Cl2N4O/c16-10-6-5-9(12(17)7-10)8-21-13-4-2-1-3-11(13)14(20-21)15(22)19-18/h1-7H,8,18H2,(H,19,22) |
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InChI Key | VENCPJAAXKBIJD-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as indazole-3-carboxamides. These are aromatic compounds containing an indazole ring system that is substituted at the 3-position with a carboxamide group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrazoles |
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Sub Class | Indazoles |
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Direct Parent | Indazole-3-carboxamides |
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Alternative Parents | |
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Substituents | - Indazole-3-carboxamide
- Pyrazole-5-carboxamide
- 1,3-dichlorobenzene
- Chlorobenzene
- Halobenzene
- Aryl chloride
- Aryl halide
- Monocyclic benzene moiety
- Benzenoid
- Azole
- Heteroaromatic compound
- Pyrazole
- Carboxylic acid hydrazide
- Azacycle
- Carboxylic acid derivative
- Organic nitrogen compound
- Organohalogen compound
- Organochloride
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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1-(2,4-Dichlorobenzyl)-1H-indazole-3-carbohydrazide,1TMS,isomer #1 | C[Si](C)(C)NNC(=O)C1=NN(CC2=CC=C(Cl)C=C2Cl)C2=CC=CC=C12 | 2975.3 | Semi standard non polar | 33892256 | 1-(2,4-Dichlorobenzyl)-1H-indazole-3-carbohydrazide,1TMS,isomer #1 | C[Si](C)(C)NNC(=O)C1=NN(CC2=CC=C(Cl)C=C2Cl)C2=CC=CC=C12 | 2834.1 | Standard non polar | 33892256 | 1-(2,4-Dichlorobenzyl)-1H-indazole-3-carbohydrazide,1TMS,isomer #1 | C[Si](C)(C)NNC(=O)C1=NN(CC2=CC=C(Cl)C=C2Cl)C2=CC=CC=C12 | 4161.2 | Standard polar | 33892256 | 1-(2,4-Dichlorobenzyl)-1H-indazole-3-carbohydrazide,1TMS,isomer #2 | C[Si](C)(C)N(N)C(=O)C1=NN(CC2=CC=C(Cl)C=C2Cl)C2=CC=CC=C12 | 2942.7 | Semi standard non polar | 33892256 | 1-(2,4-Dichlorobenzyl)-1H-indazole-3-carbohydrazide,1TMS,isomer #2 | C[Si](C)(C)N(N)C(=O)C1=NN(CC2=CC=C(Cl)C=C2Cl)C2=CC=CC=C12 | 2688.8 | Standard non polar | 33892256 | 1-(2,4-Dichlorobenzyl)-1H-indazole-3-carbohydrazide,1TMS,isomer #2 | C[Si](C)(C)N(N)C(=O)C1=NN(CC2=CC=C(Cl)C=C2Cl)C2=CC=CC=C12 | 4482.9 | Standard polar | 33892256 | 1-(2,4-Dichlorobenzyl)-1H-indazole-3-carbohydrazide,2TMS,isomer #1 | C[Si](C)(C)N(NC(=O)C1=NN(CC2=CC=C(Cl)C=C2Cl)C2=CC=CC=C12)[Si](C)(C)C | 3001.8 | Semi standard non polar | 33892256 | 1-(2,4-Dichlorobenzyl)-1H-indazole-3-carbohydrazide,2TMS,isomer #1 | C[Si](C)(C)N(NC(=O)C1=NN(CC2=CC=C(Cl)C=C2Cl)C2=CC=CC=C12)[Si](C)(C)C | 2950.4 | Standard non polar | 33892256 | 1-(2,4-Dichlorobenzyl)-1H-indazole-3-carbohydrazide,2TMS,isomer #1 | C[Si](C)(C)N(NC(=O)C1=NN(CC2=CC=C(Cl)C=C2Cl)C2=CC=CC=C12)[Si](C)(C)C | 3889.5 | Standard polar | 33892256 | 1-(2,4-Dichlorobenzyl)-1H-indazole-3-carbohydrazide,2TMS,isomer #2 | C[Si](C)(C)NN(C(=O)C1=NN(CC2=CC=C(Cl)C=C2Cl)C2=CC=CC=C12)[Si](C)(C)C | 2929.6 | Semi standard non polar | 33892256 | 1-(2,4-Dichlorobenzyl)-1H-indazole-3-carbohydrazide,2TMS,isomer #2 | C[Si](C)(C)NN(C(=O)C1=NN(CC2=CC=C(Cl)C=C2Cl)C2=CC=CC=C12)[Si](C)(C)C | 2810.6 | Standard non polar | 33892256 | 1-(2,4-Dichlorobenzyl)-1H-indazole-3-carbohydrazide,2TMS,isomer #2 | C[Si](C)(C)NN(C(=O)C1=NN(CC2=CC=C(Cl)C=C2Cl)C2=CC=CC=C12)[Si](C)(C)C | 3636.5 | Standard polar | 33892256 | 1-(2,4-Dichlorobenzyl)-1H-indazole-3-carbohydrazide,3TMS,isomer #1 | C[Si](C)(C)N(C(=O)C1=NN(CC2=CC=C(Cl)C=C2Cl)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C | 3035.8 | Semi standard non polar | 33892256 | 1-(2,4-Dichlorobenzyl)-1H-indazole-3-carbohydrazide,3TMS,isomer #1 | C[Si](C)(C)N(C(=O)C1=NN(CC2=CC=C(Cl)C=C2Cl)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C | 2918.7 | Standard non polar | 33892256 | 1-(2,4-Dichlorobenzyl)-1H-indazole-3-carbohydrazide,3TMS,isomer #1 | C[Si](C)(C)N(C(=O)C1=NN(CC2=CC=C(Cl)C=C2Cl)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C | 3479.2 | Standard polar | 33892256 | 1-(2,4-Dichlorobenzyl)-1H-indazole-3-carbohydrazide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NNC(=O)C1=NN(CC2=CC=C(Cl)C=C2Cl)C2=CC=CC=C12 | 3158.6 | Semi standard non polar | 33892256 | 1-(2,4-Dichlorobenzyl)-1H-indazole-3-carbohydrazide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NNC(=O)C1=NN(CC2=CC=C(Cl)C=C2Cl)C2=CC=CC=C12 | 3072.8 | Standard non polar | 33892256 | 1-(2,4-Dichlorobenzyl)-1H-indazole-3-carbohydrazide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NNC(=O)C1=NN(CC2=CC=C(Cl)C=C2Cl)C2=CC=CC=C12 | 4169.6 | Standard polar | 33892256 | 1-(2,4-Dichlorobenzyl)-1H-indazole-3-carbohydrazide,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(N)C(=O)C1=NN(CC2=CC=C(Cl)C=C2Cl)C2=CC=CC=C12 | 3173.5 | Semi standard non polar | 33892256 | 1-(2,4-Dichlorobenzyl)-1H-indazole-3-carbohydrazide,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(N)C(=O)C1=NN(CC2=CC=C(Cl)C=C2Cl)C2=CC=CC=C12 | 3107.5 | Standard non polar | 33892256 | 1-(2,4-Dichlorobenzyl)-1H-indazole-3-carbohydrazide,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(N)C(=O)C1=NN(CC2=CC=C(Cl)C=C2Cl)C2=CC=CC=C12 | 4419.3 | Standard polar | 33892256 | 1-(2,4-Dichlorobenzyl)-1H-indazole-3-carbohydrazide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(NC(=O)C1=NN(CC2=CC=C(Cl)C=C2Cl)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 3445.4 | Semi standard non polar | 33892256 | 1-(2,4-Dichlorobenzyl)-1H-indazole-3-carbohydrazide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(NC(=O)C1=NN(CC2=CC=C(Cl)C=C2Cl)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 3290.5 | Standard non polar | 33892256 | 1-(2,4-Dichlorobenzyl)-1H-indazole-3-carbohydrazide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(NC(=O)C1=NN(CC2=CC=C(Cl)C=C2Cl)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 3914.3 | Standard polar | 33892256 | 1-(2,4-Dichlorobenzyl)-1H-indazole-3-carbohydrazide,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NN(C(=O)C1=NN(CC2=CC=C(Cl)C=C2Cl)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 3317.1 | Semi standard non polar | 33892256 | 1-(2,4-Dichlorobenzyl)-1H-indazole-3-carbohydrazide,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NN(C(=O)C1=NN(CC2=CC=C(Cl)C=C2Cl)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 3256.9 | Standard non polar | 33892256 | 1-(2,4-Dichlorobenzyl)-1H-indazole-3-carbohydrazide,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NN(C(=O)C1=NN(CC2=CC=C(Cl)C=C2Cl)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 3747.0 | Standard polar | 33892256 | 1-(2,4-Dichlorobenzyl)-1H-indazole-3-carbohydrazide,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C1=NN(CC2=CC=C(Cl)C=C2Cl)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3610.8 | Semi standard non polar | 33892256 | 1-(2,4-Dichlorobenzyl)-1H-indazole-3-carbohydrazide,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C1=NN(CC2=CC=C(Cl)C=C2Cl)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3485.3 | Standard non polar | 33892256 | 1-(2,4-Dichlorobenzyl)-1H-indazole-3-carbohydrazide,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C1=NN(CC2=CC=C(Cl)C=C2Cl)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3629.4 | Standard polar | 33892256 |
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