2-[[4-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid

C28H27N7O6S — CID 3490670

About 2-[[4-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid

2-[[4-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid (PubChem CID 3490670) has the molecular formula C28H27N7O6S and a molecular weight of 589.63 g/mol. Its IUPAC name is 2-[[4-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
• PubChem CID: 3490670
• Molecular Formula: C28H27N7O6S
• Molecular Weight: 589.63 g/mol
• Exact Mass: 589.17
• IUPAC Name: 2-[[4-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
• SMILES: Cc1nn(-c2ccccc2)c(N2CCCC2)c1C=NNc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C28H27N7O6S/c1-19-23(27(33-15-7-8-16-33)34(31-19)20-9-3-2-4-10-20)18-29-30-25-14-13-21(17-26(25)35(38)39)42(40,41)32-24-12-6-5-11-22(24)28(36)37/h2-6,9-14,17-18,30,32H,7-8,15-16H2,1H3,(H,36,37)
• InChIKey: ZJXFOSWIPQPLPI-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 172.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.63
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid?

The IUPAC name of 2-[[4-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid (CID 3490670) is 2-[[4-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid.

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

The canonical SMILES for 2-[[4-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid is Cc1nn(-c2ccccc2)c(N2CCCC2)c1C=NNc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1[N+](=O)[O-].

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

The InChIKey is ZJXFOSWIPQPLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O6S/c1-19-23(27(33-15-7-8-16-33)34(31-19)20-9-3-2-4-10-20)18-29-30-25-14-13-21(17-26(25)35(38)39)42(40,41)32-24-12-6-5-11-22(24)28(36)37/h2-6,9-14,17-18,30,32H,7-8,15-16H2,1H3,(H,36,37).

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

2-[[4-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid has a molecular weight of 589.63 g/mol, XLogP of 4.63, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 3490670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).