About 5-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-4-(hydrazinecarbonyl)-3-methyl-N-phenylthiophene-2-carboxamide
5-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-4-(hydrazinecarbonyl)-3-methyl-N-phenylthiophene-2-carboxamide (PubChem CID 139235951) has the molecular formula C16H17N9O2S
and a molecular weight of 399.44 g/mol. Its IUPAC name is 5-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-4-(hydrazinecarbonyl)-3-methyl-N-phenylthiophene-2-carboxamide.
Molecular Properties
| Compound Name | 5-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-4-(hydrazinecarbonyl)-3-methyl-N-phenylthiophene-2-carboxamide |
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| PubChem CID | 139235951 |
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| Molecular Formula | C16H17N9O2S |
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| Molecular Weight | 399.44 g/mol |
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| Exact Mass | 399.12 |
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| IUPAC Name | 5-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-4-(hydrazinecarbonyl)-3-methyl-N-phenylthiophene-2-carboxamide |
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| SMILES | Cc1c(C(=O)Nc2ccccc2)sc(/N=N/c2c(N)n[nH]c2N)c1C(=O)NN |
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| InChI | InChI=1S/C16H17N9O2S/c1-7-9(14(26)21-19)16(25-22-10-12(17)23-24-13(10)18)28-11(7)15(27)20-8-5-3-2-4-6-8/h2-6H,19H2,1H3,(H,20,27)(H,21,26)(H5,17,18,23,24)/b25-22+ |
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| InChIKey | BWCZQEPLIPJPFB-YYDJUVGSSA-N |
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| XLogP | 2.22 |
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| TPSA | 189.66 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 399.44 |
| LogP ≤ 5 | 2.22 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-4-(hydrazinecarbonyl)-3-methyl-N-phenylthiophene-2-carboxamide?
The IUPAC name of 5-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-4-(hydrazinecarbonyl)-3-methyl-N-phenylthiophene-2-carboxamide (CID 139235951) is 5-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-4-(hydrazinecarbonyl)-3-methyl-N-phenylthiophene-2-carboxamide.
What is the SMILES notation for 5-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-4-(hydrazinecarbonyl)-3-methyl-N-phenylthiophene-2-carboxamide?
The canonical SMILES for 5-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-4-(hydrazinecarbonyl)-3-methyl-N-phenylthiophene-2-carboxamide is Cc1c(C(=O)Nc2ccccc2)sc(/N=N/c2c(N)n[nH]c2N)c1C(=O)NN.
What is the InChIKey of 5-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-4-(hydrazinecarbonyl)-3-methyl-N-phenylthiophene-2-carboxamide?
The InChIKey is BWCZQEPLIPJPFB-YYDJUVGSSA-N. The full InChI is InChI=1S/C16H17N9O2S/c1-7-9(14(26)21-19)16(25-22-10-12(17)23-24-13(10)18)28-11(7)15(27)20-8-5-3-2-4-6-8/h2-6H,19H2,1H3,(H,20,27)(H,21,26)(H5,17,18,23,24)/b25-22+.
What are the key properties of 5-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-4-(hydrazinecarbonyl)-3-methyl-N-phenylthiophene-2-carboxamide?
5-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-4-(hydrazinecarbonyl)-3-methyl-N-phenylthiophene-2-carboxamide has a molecular weight of 399.44 g/mol, XLogP of 2.22, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-4-(hydrazinecarbonyl)-3-methyl-N-phenylthiophene-2-carboxamide is sourced from PubChem (CID 139235951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).