N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide

C17H23F3N6O+2 — CID 2533242

About N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide

N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide (PubChem CID 2533242) has the molecular formula C17H23F3N6O+2 and a molecular weight of 384.41 g/mol. Its IUPAC name is N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
• PubChem CID: 2533242
• Molecular Formula: C17H23F3N6O+2
• Molecular Weight: 384.41 g/mol
• Exact Mass: 384.19
• IUPAC Name: N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
• SMILES: Cc1n[nH]c(C)c1NC(=O)C[NH+]1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1
• InChI: InChI=1S/C17H21F3N6O/c1-11-16(12(2)24-23-11)22-15(27)10-25-5-7-26(8-6-25)14-4-3-13(9-21-14)17(18,19)20/h3-4,9H,5-8,10H2,1-2H3,(H,22,27)(H,23,24)/p+2
• InChIKey: CJXQDKQJBSGSCX-UHFFFAOYSA-P
• XLogP: 0.20
• TPSA: 79.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.41
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide?

The IUPAC name of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide (CID 2533242) is N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide.

What is the SMILES notation for N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide?

The canonical SMILES for N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide is Cc1n[nH]c(C)c1NC(=O)C[NH+]1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1.

What is the InChIKey of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide?

The InChIKey is CJXQDKQJBSGSCX-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H21F3N6O/c1-11-16(12(2)24-23-11)22-15(27)10-25-5-7-26(8-6-25)14-4-3-13(9-21-14)17(18,19)20/h3-4,9H,5-8,10H2,1-2H3,(H,22,27)(H,23,24)/p+2.

What are the key properties of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide?

N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 384.41 g/mol, XLogP of 0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 2533242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).