About 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid
1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid (PubChem CID 146443639) has the molecular formula C24H26Cl3N5O4
and a molecular weight of 554.86 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid.
Molecular Properties
| Compound Name | 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid |
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| PubChem CID | 146443639 |
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| Molecular Formula | C24H26Cl3N5O4 |
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| Molecular Weight | 554.86 g/mol |
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| Exact Mass | 553.11 |
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| IUPAC Name | 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid |
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| SMILES | O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12.O=NN(CCCl)C(=O)NC1CCCCC1 |
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| InChI | InChI=1S/C15H10Cl2N2O2.C9H16ClN3O2/c16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21;10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h1-7H,8H2,(H,20,21);8H,1-7H2,(H,11,14) |
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| InChIKey | OHTCZDKZJUOYGD-UHFFFAOYSA-N |
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| XLogP | 6.34 |
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| TPSA | 116.89 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 554.86 |
| LogP ≤ 5 | 6.34 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid?
The IUPAC name of 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid (CID 146443639) is 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid?
The canonical SMILES for 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid is O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12.O=NN(CCCl)C(=O)NC1CCCCC1.
What is the InChIKey of 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid?
The InChIKey is OHTCZDKZJUOYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N2O2.C9H16ClN3O2/c16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21;10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h1-7H,8H2,(H,20,21);8H,1-7H2,(H,11,14).
What are the key properties of 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid?
1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid has a molecular weight of 554.86 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid is sourced from PubChem (CID 146443639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).