calcium;2-[3-[3-[3-ethoxy-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenoxy]-2-methylpropanoic acid;hydride

C24H28CaF3N3O5 — CID 173196751

About calcium;2-[3-[3-[3-ethoxy-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenoxy]-2-methylpropanoic acid;hydride

calcium;2-[3-[3-[3-ethoxy-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenoxy]-2-methylpropanoic acid;hydride (PubChem CID 173196751) has the molecular formula C24H28CaF3N3O5 and a molecular weight of 535.58 g/mol. Its IUPAC name is calcium;2-[3-[3-[3-ethoxy-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenoxy]-2-methylpropanoic acid;hydride.

Molecular Properties

• Compound Name: calcium;2-[3-[3-[3-ethoxy-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenoxy]-2-methylpropanoic acid;hydride
• PubChem CID: 173196751
• Molecular Formula: C24H28CaF3N3O5
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.16
• IUPAC Name: calcium;2-[3-[3-[3-ethoxy-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenoxy]-2-methylpropanoic acid;hydride
• SMILES: CCOc1nn(-c2ncccc2C(F)(F)F)cc1CCCOc1cccc(OC(C)(C)C(=O)O)c1.[Ca+2].[H-].[H-]
• InChI: InChI=1S/C24H26F3N3O5.Ca.2H/c1-4-33-21-16(15-30(29-21)20-19(24(25,26)27)11-6-12-28-20)8-7-13-34-17-9-5-10-18(14-17)35-23(2,3)22(31)32;;;/h5-6,9-12,14-15H,4,7-8,13H2,1-3H3,(H,31,32);;;/q;+2;2*-1
• InChIKey: ULHTULLLLSCUQE-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 95.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of calcium;2-[3-[3-[3-ethoxy-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenoxy]-2-methylpropanoic acid;hydride?

The IUPAC name of calcium;2-[3-[3-[3-ethoxy-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenoxy]-2-methylpropanoic acid;hydride (CID 173196751) is calcium;2-[3-[3-[3-ethoxy-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenoxy]-2-methylpropanoic acid;hydride.

What is the SMILES notation for calcium;2-[3-[3-[3-ethoxy-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenoxy]-2-methylpropanoic acid;hydride?

The canonical SMILES for calcium;2-[3-[3-[3-ethoxy-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenoxy]-2-methylpropanoic acid;hydride is CCOc1nn(-c2ncccc2C(F)(F)F)cc1CCCOc1cccc(OC(C)(C)C(=O)O)c1.[Ca+2].[H-].[H-].

What is the InChIKey of calcium;2-[3-[3-[3-ethoxy-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenoxy]-2-methylpropanoic acid;hydride?

The InChIKey is ULHTULLLLSCUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O5.Ca.2H/c1-4-33-21-16(15-30(29-21)20-19(24(25,26)27)11-6-12-28-20)8-7-13-34-17-9-5-10-18(14-17)35-23(2,3)22(31)32;;;/h5-6,9-12,14-15H,4,7-8,13H2,1-3H3,(H,31,32);;;/q;+2;2*-1.

What are the key properties of calcium;2-[3-[3-[3-ethoxy-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenoxy]-2-methylpropanoic acid;hydride?

calcium;2-[3-[3-[3-ethoxy-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenoxy]-2-methylpropanoic acid;hydride has a molecular weight of 535.58 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for calcium;2-[3-[3-[3-ethoxy-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenoxy]-2-methylpropanoic acid;hydride is sourced from PubChem (CID 173196751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).