N-[2-[[(2-acetylbenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-5-amino-1-(4-fluorophenyl)-4H-pyrazol-1-ium-4-carboxamide

C25H26F4N5O4+ — CID 59187222

About N-[2-[[(2-acetylbenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-5-amino-1-(4-fluorophenyl)-4H-pyrazol-1-ium-4-carboxamide

N-[2-[[(2-acetylbenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-5-amino-1-(4-fluorophenyl)-4H-pyrazol-1-ium-4-carboxamide (PubChem CID 59187222) has the molecular formula C25H26F4N5O4+ and a molecular weight of 536.51 g/mol. Its IUPAC name is N-[2-[[(2-acetylbenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-5-amino-1-(4-fluorophenyl)-4H-pyrazol-1-ium-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[(2-acetylbenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-5-amino-1-(4-fluorophenyl)-4H-pyrazol-1-ium-4-carboxamide
• PubChem CID: 59187222
• Molecular Formula: C25H26F4N5O4+
• Molecular Weight: 536.51 g/mol
• Exact Mass: 536.19
• IUPAC Name: N-[2-[[(2-acetylbenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-5-amino-1-(4-fluorophenyl)-4H-pyrazol-1-ium-4-carboxamide
• SMILES: CCN(CC(O)(CNC(=O)C1C=N[N+](c2ccc(F)cc2)=C1N)C(F)(F)F)C(=O)c1ccccc1C(C)=O
• InChI: InChI=1S/C25H25F4N5O4/c1-3-33(23(37)19-7-5-4-6-18(19)15(2)35)14-24(38,25(27,28)29)13-31-22(36)20-12-32-34(21(20)30)17-10-8-16(26)9-11-17/h4-12,20,30,38H,3,13-14H2,1-2H3,(H,31,36)/p+1
• InChIKey: CKTATPAKSJCNDK-UHFFFAOYSA-O
• XLogP: 2.22
• TPSA: 128.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.51
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2-acetylbenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-5-amino-1-(4-fluorophenyl)-4H-pyrazol-1-ium-4-carboxamide?

The IUPAC name of N-[2-[[(2-acetylbenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-5-amino-1-(4-fluorophenyl)-4H-pyrazol-1-ium-4-carboxamide (CID 59187222) is N-[2-[[(2-acetylbenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-5-amino-1-(4-fluorophenyl)-4H-pyrazol-1-ium-4-carboxamide.

What is the SMILES notation for N-[2-[[(2-acetylbenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-5-amino-1-(4-fluorophenyl)-4H-pyrazol-1-ium-4-carboxamide?

The canonical SMILES for N-[2-[[(2-acetylbenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-5-amino-1-(4-fluorophenyl)-4H-pyrazol-1-ium-4-carboxamide is CCN(CC(O)(CNC(=O)C1C=N[N+](c2ccc(F)cc2)=C1N)C(F)(F)F)C(=O)c1ccccc1C(C)=O.

What is the InChIKey of N-[2-[[(2-acetylbenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-5-amino-1-(4-fluorophenyl)-4H-pyrazol-1-ium-4-carboxamide?

The InChIKey is CKTATPAKSJCNDK-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25F4N5O4/c1-3-33(23(37)19-7-5-4-6-18(19)15(2)35)14-24(38,25(27,28)29)13-31-22(36)20-12-32-34(21(20)30)17-10-8-16(26)9-11-17/h4-12,20,30,38H,3,13-14H2,1-2H3,(H,31,36)/p+1.

What are the key properties of N-[2-[[(2-acetylbenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-5-amino-1-(4-fluorophenyl)-4H-pyrazol-1-ium-4-carboxamide?

N-[2-[[(2-acetylbenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-5-amino-1-(4-fluorophenyl)-4H-pyrazol-1-ium-4-carboxamide has a molecular weight of 536.51 g/mol, XLogP of 2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2-acetylbenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-5-amino-1-(4-fluorophenyl)-4H-pyrazol-1-ium-4-carboxamide is sourced from PubChem (CID 59187222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).