1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid

C24H26Cl3N5O4 — CID 146443639

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
• PubChem CID: 146443639
• Molecular Formula: C24H26Cl3N5O4
• Molecular Weight: 554.86 g/mol
• Exact Mass: 553.11
• IUPAC Name: 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid
• SMILES: O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12.O=NN(CCCl)C(=O)NC1CCCCC1
• 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)
• InChIKey: OHTCZDKZJUOYGD-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 116.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
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'}

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).