2-[[2-[(2Z)-2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid

C24H18ClFN6O6S — CID 6530135

About 2-[[2-[(2Z)-2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid

2-[[2-[(2Z)-2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid (PubChem CID 6530135) has the molecular formula C24H18ClFN6O6S and a molecular weight of 572.96 g/mol. Its IUPAC name is 2-[[2-[(2Z)-2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(2Z)-2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
• PubChem CID: 6530135
• Molecular Formula: C24H18ClFN6O6S
• Molecular Weight: 572.96 g/mol
• Exact Mass: 572.07
• IUPAC Name: 2-[[2-[(2Z)-2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
• SMILES: Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C24H18ClFN6O6S/c1-14-19(23(25)31(29-14)16-8-6-15(26)7-9-16)13-27-28-21-11-10-17(32(35)36)12-22(21)39(37,38)30-20-5-3-2-4-18(20)24(33)34/h2-13,28,30H,1H3,(H,33,34)/b27-13-
• InChIKey: JPHGXYNGGCIUDO-WKIKZPBSSA-N
• XLogP: 4.83
• TPSA: 168.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.96
LogP ≤ 5	4.83
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-[(2Z)-2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid?

The IUPAC name of 2-[[2-[(2Z)-2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid (CID 6530135) is 2-[[2-[(2Z)-2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid.

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

The canonical SMILES for 2-[[2-[(2Z)-2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid is Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)O.

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

The InChIKey is JPHGXYNGGCIUDO-WKIKZPBSSA-N. The full InChI is InChI=1S/C24H18ClFN6O6S/c1-14-19(23(25)31(29-14)16-8-6-15(26)7-9-16)13-27-28-21-11-10-17(32(35)36)12-22(21)39(37,38)30-20-5-3-2-4-18(20)24(33)34/h2-13,28,30H,1H3,(H,33,34)/b27-13-.

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

2-[[2-[(2Z)-2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid has a molecular weight of 572.96 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2Z)-2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 6530135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).