N-[2-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-methyl-1H-pyrazol-2-ium-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide

C23H18F6N5O2+ — CID 153285818

About N-[2-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-methyl-1H-pyrazol-2-ium-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide

N-[2-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-methyl-1H-pyrazol-2-ium-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide (PubChem CID 153285818) has the molecular formula C23H18F6N5O2+ and a molecular weight of 510.42 g/mol. Its IUPAC name is N-[2-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-methyl-1H-pyrazol-2-ium-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-methyl-1H-pyrazol-2-ium-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide
• PubChem CID: 153285818
• Molecular Formula: C23H18F6N5O2+
• Molecular Weight: 510.42 g/mol
• Exact Mass: 510.14
• IUPAC Name: N-[2-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-methyl-1H-pyrazol-2-ium-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide
• SMILES: Cc1[nH][n+](C(C)c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1NC(=O)c1cc(-c2ccccn2)on1
• InChI: InChI=1S/C23H17F6N5O2/c1-12-19(31-21(35)18-10-20(36-33-18)17-5-3-4-8-30-17)11-34(32-12)13(2)15-7-6-14(22(24,25)26)9-16(15)23(27,28)29/h3-11,13H,1-2H3,(H,31,35)/p+1
• InChIKey: KUNVBUDHLMJURG-UHFFFAOYSA-O
• XLogP: 5.56
• TPSA: 87.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.42
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
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 N-[2-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-methyl-1H-pyrazol-2-ium-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[2-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-methyl-1H-pyrazol-2-ium-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide (CID 153285818) is N-[2-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-methyl-1H-pyrazol-2-ium-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[2-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-methyl-1H-pyrazol-2-ium-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[2-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-methyl-1H-pyrazol-2-ium-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide is Cc1[nH][n+](C(C)c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1NC(=O)c1cc(-c2ccccn2)on1.

What is the InChIKey of N-[2-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-methyl-1H-pyrazol-2-ium-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide?

The InChIKey is KUNVBUDHLMJURG-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H17F6N5O2/c1-12-19(31-21(35)18-10-20(36-33-18)17-5-3-4-8-30-17)11-34(32-12)13(2)15-7-6-14(22(24,25)26)9-16(15)23(27,28)29/h3-11,13H,1-2H3,(H,31,35)/p+1.

What are the key properties of N-[2-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-methyl-1H-pyrazol-2-ium-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide?

N-[2-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-methyl-1H-pyrazol-2-ium-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide has a molecular weight of 510.42 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-methyl-1H-pyrazol-2-ium-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 153285818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).