2-[4-methoxy-3-[3-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]sulfonylethyl acetate

C22H23N5O8S — CID 3020960

About 2-[4-methoxy-3-[3-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]sulfonylethyl acetate

2-[4-methoxy-3-[3-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]sulfonylethyl acetate (PubChem CID 3020960) has the molecular formula C22H23N5O8S and a molecular weight of 517.52 g/mol. Its IUPAC name is 2-[4-methoxy-3-[3-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]sulfonylethyl acetate.

Molecular Properties

• Compound Name: 2-[4-methoxy-3-[3-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]sulfonylethyl acetate
• PubChem CID: 3020960
• Molecular Formula: C22H23N5O8S
• Molecular Weight: 517.52 g/mol
• Exact Mass: 517.13
• IUPAC Name: 2-[4-methoxy-3-[3-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]sulfonylethyl acetate
• SMILES: COc1ccc(S(=O)(=O)CCOC(C)=O)cc1N1N=C(C)C(/N=N/c2ccc(C)cc2[N+](=O)[O-])C1=O
• InChI: InChI=1S/C22H23N5O8S/c1-13-5-7-17(18(11-13)27(30)31)23-24-21-14(2)25-26(22(21)29)19-12-16(6-8-20(19)34-4)36(32,33)10-9-35-15(3)28/h5-8,11-12,21H,9-10H2,1-4H3/b24-23+
• InChIKey: YCPGPBLERLNEKN-WCWDXBQESA-N
• XLogP: 3.12
• TPSA: 170.20 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.52
LogP ≤ 5	3.12
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-[3-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]sulfonylethyl acetate?

The IUPAC name of 2-[4-methoxy-3-[3-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]sulfonylethyl acetate (CID 3020960) is 2-[4-methoxy-3-[3-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]sulfonylethyl acetate.

What is the SMILES notation for 2-[4-methoxy-3-[3-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]sulfonylethyl acetate?

The canonical SMILES for 2-[4-methoxy-3-[3-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]sulfonylethyl acetate is COc1ccc(S(=O)(=O)CCOC(C)=O)cc1N1N=C(C)C(/N=N/c2ccc(C)cc2[N+](=O)[O-])C1=O.

What is the InChIKey of 2-[4-methoxy-3-[3-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]sulfonylethyl acetate?

The InChIKey is YCPGPBLERLNEKN-WCWDXBQESA-N. The full InChI is InChI=1S/C22H23N5O8S/c1-13-5-7-17(18(11-13)27(30)31)23-24-21-14(2)25-26(22(21)29)19-12-16(6-8-20(19)34-4)36(32,33)10-9-35-15(3)28/h5-8,11-12,21H,9-10H2,1-4H3/b24-23+.

What are the key properties of 2-[4-methoxy-3-[3-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]sulfonylethyl acetate?

2-[4-methoxy-3-[3-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]sulfonylethyl acetate has a molecular weight of 517.52 g/mol, XLogP of 3.12, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-methoxy-3-[3-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]sulfonylethyl acetate is sourced from PubChem (CID 3020960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).