(Z)-acetyloxymethoxyimino-[methyl-[2-[1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carbonyl]oxyethyl]amino]-oxidoazanium

C23H25N5O8S — CID 44560998

About (Z)-acetyloxymethoxyimino-[methyl-[2-[1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carbonyl]oxyethyl]amino]-oxidoazanium

(Z)-acetyloxymethoxyimino-[methyl-[2-[1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carbonyl]oxyethyl]amino]-oxidoazanium (PubChem CID 44560998) has the molecular formula C23H25N5O8S and a molecular weight of 531.55 g/mol. Its IUPAC name is (Z)-acetyloxymethoxyimino-[methyl-[2-[1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carbonyl]oxyethyl]amino]-oxidoazanium.

Molecular Properties

• Compound Name: (Z)-acetyloxymethoxyimino-[methyl-[2-[1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carbonyl]oxyethyl]amino]-oxidoazanium
• PubChem CID: 44560998
• Molecular Formula: C23H25N5O8S
• Molecular Weight: 531.55 g/mol
• Exact Mass: 531.14
• IUPAC Name: (Z)-acetyloxymethoxyimino-[methyl-[2-[1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carbonyl]oxyethyl]amino]-oxidoazanium
• SMILES: CC(=O)OCO/N=[N+](\[O-])N(C)CCOC(=O)c1cc(-c2ccccc2)n(-c2ccc(S(C)(=O)=O)cc2)n1
• InChI: InChI=1S/C23H25N5O8S/c1-17(29)35-16-36-25-28(31)26(2)13-14-34-23(30)21-15-22(18-7-5-4-6-8-18)27(24-21)19-9-11-20(12-10-19)37(3,32)33/h4-12,15H,13-14,16H2,1-3H3/b28-25-
• InChIKey: QMZILJWJGOUAIQ-FVDSYPCUSA-N
• XLogP: 2.36
• TPSA: 155.46 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.55
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-acetyloxymethoxyimino-[methyl-[2-[1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carbonyl]oxyethyl]amino]-oxidoazanium?

The IUPAC name of (Z)-acetyloxymethoxyimino-[methyl-[2-[1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carbonyl]oxyethyl]amino]-oxidoazanium (CID 44560998) is (Z)-acetyloxymethoxyimino-[methyl-[2-[1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carbonyl]oxyethyl]amino]-oxidoazanium.

What is the SMILES notation for (Z)-acetyloxymethoxyimino-[methyl-[2-[1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carbonyl]oxyethyl]amino]-oxidoazanium?

The canonical SMILES for (Z)-acetyloxymethoxyimino-[methyl-[2-[1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carbonyl]oxyethyl]amino]-oxidoazanium is CC(=O)OCO/N=[N+](\[O-])N(C)CCOC(=O)c1cc(-c2ccccc2)n(-c2ccc(S(C)(=O)=O)cc2)n1.

What is the InChIKey of (Z)-acetyloxymethoxyimino-[methyl-[2-[1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carbonyl]oxyethyl]amino]-oxidoazanium?

The InChIKey is QMZILJWJGOUAIQ-FVDSYPCUSA-N. The full InChI is InChI=1S/C23H25N5O8S/c1-17(29)35-16-36-25-28(31)26(2)13-14-34-23(30)21-15-22(18-7-5-4-6-8-18)27(24-21)19-9-11-20(12-10-19)37(3,32)33/h4-12,15H,13-14,16H2,1-3H3/b28-25-.

What are the key properties of (Z)-acetyloxymethoxyimino-[methyl-[2-[1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carbonyl]oxyethyl]amino]-oxidoazanium?

(Z)-acetyloxymethoxyimino-[methyl-[2-[1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carbonyl]oxyethyl]amino]-oxidoazanium has a molecular weight of 531.55 g/mol, XLogP of 2.36, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-acetyloxymethoxyimino-[methyl-[2-[1-(4-methylsulfonylphenyl)-5-phenylpyrazole-3-carbonyl]oxyethyl]amino]-oxidoazanium is sourced from PubChem (CID 44560998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).