2-[[4-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid

C25H22N6O6S — CID 4841574

About 2-[[4-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid

2-[[4-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid (PubChem CID 4841574) has the molecular formula C25H22N6O6S and a molecular weight of 534.55 g/mol. Its IUPAC name is 2-[[4-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
• PubChem CID: 4841574
• Molecular Formula: C25H22N6O6S
• Molecular Weight: 534.55 g/mol
• Exact Mass: 534.13
• IUPAC Name: 2-[[4-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
• SMILES: Cc1nn(-c2ccccc2)c(C)c1C=NNc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C25H22N6O6S/c1-16-21(17(2)30(28-16)18-8-4-3-5-9-18)15-26-27-23-13-12-19(14-24(23)31(34)35)38(36,37)29-22-11-7-6-10-20(22)25(32)33/h3-15,27,29H,1-2H3,(H,32,33)
• InChIKey: QZWDRHVWGSRZHI-UHFFFAOYSA-N
• XLogP: 4.34
• 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	534.55
LogP ≤ 5	4.34
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-[[4-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid?

The IUPAC name of 2-[[4-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid (CID 4841574) is 2-[[4-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid.

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

The canonical SMILES for 2-[[4-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid is Cc1nn(-c2ccccc2)c(C)c1C=NNc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1[N+](=O)[O-].

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

The InChIKey is QZWDRHVWGSRZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O6S/c1-16-21(17(2)30(28-16)18-8-4-3-5-9-18)15-26-27-23-13-12-19(14-24(23)31(34)35)38(36,37)29-22-11-7-6-10-20(22)25(32)33/h3-15,27,29H,1-2H3,(H,32,33).

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

2-[[4-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid has a molecular weight of 534.55 g/mol, XLogP of 4.34, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 4841574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).