2-[[2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid

C24H19ClN6O6S — CID 6046242

About 2-[[2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid

2-[[2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid (PubChem CID 6046242) has the molecular formula C24H19ClN6O6S and a molecular weight of 554.97 g/mol. Its IUPAC name is 2-[[2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
• PubChem CID: 6046242
• Molecular Formula: C24H19ClN6O6S
• Molecular Weight: 554.97 g/mol
• Exact Mass: 554.08
• IUPAC Name: 2-[[2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
• SMILES: Cc1nn(-c2ccccc2)c(Cl)c1/C=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C24H19ClN6O6S/c1-15-19(23(25)30(28-15)16-7-3-2-4-8-16)14-26-27-21-12-11-17(31(34)35)13-22(21)38(36,37)29-20-10-6-5-9-18(20)24(32)33/h2-14,27,29H,1H3,(H,32,33)/b26-14+
• InChIKey: DPOWQSGWMZABTR-VULFUBBASA-N
• XLogP: 4.69
• TPSA: 168.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.97
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-[[2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid?

The IUPAC name of 2-[[2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid (CID 6046242) is 2-[[2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid.

What is the SMILES notation for 2-[[2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid?

The canonical SMILES for 2-[[2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid is Cc1nn(-c2ccccc2)c(Cl)c1/C=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)O.

What is the InChIKey of 2-[[2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid?

The InChIKey is DPOWQSGWMZABTR-VULFUBBASA-N. The full InChI is InChI=1S/C24H19ClN6O6S/c1-15-19(23(25)30(28-15)16-7-3-2-4-8-16)14-26-27-21-12-11-17(31(34)35)13-22(21)38(36,37)29-20-10-6-5-9-18(20)24(32)33/h2-14,27,29H,1H3,(H,32,33)/b26-14+.

What are the key properties of 2-[[2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid?

2-[[2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid has a molecular weight of 554.97 g/mol, XLogP of 4.69, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 6046242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).