ethane;3-hydroxy-5-[[2-[2-(3,3,3-trifluoropropyl)-1,5-dihydropyrazol-3-yl]cyclohexyl]methoxy]pyridine-4-carbaldehyde

C21H30F3N3O3 — CID 145045545

About ethane;3-hydroxy-5-[[2-[2-(3,3,3-trifluoropropyl)-1,5-dihydropyrazol-3-yl]cyclohexyl]methoxy]pyridine-4-carbaldehyde

ethane;3-hydroxy-5-[[2-[2-(3,3,3-trifluoropropyl)-1,5-dihydropyrazol-3-yl]cyclohexyl]methoxy]pyridine-4-carbaldehyde (PubChem CID 145045545) has the molecular formula C21H30F3N3O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is ethane;3-hydroxy-5-[[2-[2-(3,3,3-trifluoropropyl)-1,5-dihydropyrazol-3-yl]cyclohexyl]methoxy]pyridine-4-carbaldehyde.

Molecular Properties

• Compound Name: ethane;3-hydroxy-5-[[2-[2-(3,3,3-trifluoropropyl)-1,5-dihydropyrazol-3-yl]cyclohexyl]methoxy]pyridine-4-carbaldehyde
• PubChem CID: 145045545
• Molecular Formula: C21H30F3N3O3
• Molecular Weight: 429.48 g/mol
• Exact Mass: 429.22
• IUPAC Name: ethane;3-hydroxy-5-[[2-[2-(3,3,3-trifluoropropyl)-1,5-dihydropyrazol-3-yl]cyclohexyl]methoxy]pyridine-4-carbaldehyde
• SMILES: CC.O=Cc1c(O)cncc1OCC1CCCCC1C1=CCNN1CCC(F)(F)F
• InChI: InChI=1S/C19H24F3N3O3.C2H6/c20-19(21,22)6-8-25-16(5-7-24-25)14-4-2-1-3-13(14)12-28-18-10-23-9-17(27)15(18)11-26;1-2/h5,9-11,13-14,24,27H,1-4,6-8,12H2;1-2H3
• InChIKey: PGBDHAXDSCRJKF-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.48
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;3-hydroxy-5-[[2-[2-(3,3,3-trifluoropropyl)-1,5-dihydropyrazol-3-yl]cyclohexyl]methoxy]pyridine-4-carbaldehyde?

The IUPAC name of ethane;3-hydroxy-5-[[2-[2-(3,3,3-trifluoropropyl)-1,5-dihydropyrazol-3-yl]cyclohexyl]methoxy]pyridine-4-carbaldehyde (CID 145045545) is ethane;3-hydroxy-5-[[2-[2-(3,3,3-trifluoropropyl)-1,5-dihydropyrazol-3-yl]cyclohexyl]methoxy]pyridine-4-carbaldehyde.

What is the SMILES notation for ethane;3-hydroxy-5-[[2-[2-(3,3,3-trifluoropropyl)-1,5-dihydropyrazol-3-yl]cyclohexyl]methoxy]pyridine-4-carbaldehyde?

The canonical SMILES for ethane;3-hydroxy-5-[[2-[2-(3,3,3-trifluoropropyl)-1,5-dihydropyrazol-3-yl]cyclohexyl]methoxy]pyridine-4-carbaldehyde is CC.O=Cc1c(O)cncc1OCC1CCCCC1C1=CCNN1CCC(F)(F)F.

What is the InChIKey of ethane;3-hydroxy-5-[[2-[2-(3,3,3-trifluoropropyl)-1,5-dihydropyrazol-3-yl]cyclohexyl]methoxy]pyridine-4-carbaldehyde?

The InChIKey is PGBDHAXDSCRJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O3.C2H6/c20-19(21,22)6-8-25-16(5-7-24-25)14-4-2-1-3-13(14)12-28-18-10-23-9-17(27)15(18)11-26;1-2/h5,9-11,13-14,24,27H,1-4,6-8,12H2;1-2H3.

What are the key properties of ethane;3-hydroxy-5-[[2-[2-(3,3,3-trifluoropropyl)-1,5-dihydropyrazol-3-yl]cyclohexyl]methoxy]pyridine-4-carbaldehyde?

ethane;3-hydroxy-5-[[2-[2-(3,3,3-trifluoropropyl)-1,5-dihydropyrazol-3-yl]cyclohexyl]methoxy]pyridine-4-carbaldehyde has a molecular weight of 429.48 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-hydroxy-5-[[2-[2-(3,3,3-trifluoropropyl)-1,5-dihydropyrazol-3-yl]cyclohexyl]methoxy]pyridine-4-carbaldehyde is sourced from PubChem (CID 145045545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).