1-[[5-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid

C19H17F3N3O4S2+ — CID 59863230

About 1-[[5-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid

1-[[5-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 59863230) has the molecular formula C19H17F3N3O4S2+ and a molecular weight of 472.49 g/mol. Its IUPAC name is 1-[[5-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[5-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
• PubChem CID: 59863230
• Molecular Formula: C19H17F3N3O4S2+
• Molecular Weight: 472.49 g/mol
• Exact Mass: 472.06
• IUPAC Name: 1-[[5-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
• SMILES: C[n+]1[nH]c(C(F)(F)F)cc1-c1ccc(S(=O)(=O)NC2(C(=O)O)CC2c2ccccc2)s1
• InChI: InChI=1S/C19H16F3N3O4S2/c1-25-13(9-15(23-25)19(20,21)22)14-7-8-16(30-14)31(28,29)24-18(17(26)27)10-12(18)11-5-3-2-4-6-11/h2-9,12,24H,10H2,1H3,(H,26,27)/p+1
• InChIKey: JKYIOWLTAPNJDH-UHFFFAOYSA-O
• XLogP: 2.88
• TPSA: 103.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.49
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[5-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (CID 59863230) is 1-[[5-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[5-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[5-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is C[n+]1[nH]c(C(F)(F)F)cc1-c1ccc(S(=O)(=O)NC2(C(=O)O)CC2c2ccccc2)s1.

What is the InChIKey of 1-[[5-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?

The InChIKey is JKYIOWLTAPNJDH-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16F3N3O4S2/c1-25-13(9-15(23-25)19(20,21)22)14-7-8-16(30-14)31(28,29)24-18(17(26)27)10-12(18)11-5-3-2-4-6-11/h2-9,12,24H,10H2,1H3,(H,26,27)/p+1.

What are the key properties of 1-[[5-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?

1-[[5-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 472.49 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59863230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).