2-methyl-N-[[3-[5-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-carboxamide

C24H27F3N5O4+ — CID 76807302

About 2-methyl-N-[[3-[5-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-carboxamide

2-methyl-N-[[3-[5-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-carboxamide (PubChem CID 76807302) has the molecular formula C24H27F3N5O4+ and a molecular weight of 506.51 g/mol. Its IUPAC name is 2-methyl-N-[[3-[5-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[[3-[5-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-carboxamide
• PubChem CID: 76807302
• Molecular Formula: C24H27F3N5O4+
• Molecular Weight: 506.51 g/mol
• Exact Mass: 506.20
• IUPAC Name: 2-methyl-N-[[3-[5-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-carboxamide
• SMILES: CNC(=O)C(NC(=O)c1ccc(-c2cccc(CNC(=O)c3cc(C(F)(F)F)[n+](C)[nH]3)c2)o1)C(C)C
• InChI: InChI=1S/C24H26F3N5O4/c1-13(2)20(23(35)28-3)30-22(34)18-9-8-17(36-18)15-7-5-6-14(10-15)12-29-21(33)16-11-19(24(25,26)27)32(4)31-16/h5-11,13,20H,12H2,1-4H3,(H3,28,29,30,33,34,35)/p+1
• InChIKey: QZOGHSBRZATWCB-UHFFFAOYSA-O
• XLogP: 2.55
• TPSA: 120.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.51
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	4
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 2-methyl-N-[[3-[5-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-carboxamide?

The IUPAC name of 2-methyl-N-[[3-[5-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-carboxamide (CID 76807302) is 2-methyl-N-[[3-[5-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-carboxamide.

What is the SMILES notation for 2-methyl-N-[[3-[5-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-carboxamide?

The canonical SMILES for 2-methyl-N-[[3-[5-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-carboxamide is CNC(=O)C(NC(=O)c1ccc(-c2cccc(CNC(=O)c3cc(C(F)(F)F)[n+](C)[nH]3)c2)o1)C(C)C.

What is the InChIKey of 2-methyl-N-[[3-[5-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-carboxamide?

The InChIKey is QZOGHSBRZATWCB-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H26F3N5O4/c1-13(2)20(23(35)28-3)30-22(34)18-9-8-17(36-18)15-7-5-6-14(10-15)12-29-21(33)16-11-19(24(25,26)27)32(4)31-16/h5-11,13,20H,12H2,1-4H3,(H3,28,29,30,33,34,35)/p+1.

What are the key properties of 2-methyl-N-[[3-[5-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-carboxamide?

2-methyl-N-[[3-[5-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-carboxamide has a molecular weight of 506.51 g/mol, XLogP of 2.55, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[[3-[5-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-carboxamide is sourced from PubChem (CID 76807302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).