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

C21H27ClF3N3O2 — CID 144709984

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

3-chloro-5-[[2-[2-(3,3,3-trifluoropropyl)-1,5-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde;ethane (PubChem CID 144709984) has the molecular formula C21H27ClF3N3O2 and a molecular weight of 445.91 g/mol. Its IUPAC name is 3-chloro-5-[[2-[2-(3,3,3-trifluoropropyl)-1,5-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde;ethane.

Molecular Properties

• Compound Name: 3-chloro-5-[[2-[2-(3,3,3-trifluoropropyl)-1,5-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde;ethane
• PubChem CID: 144709984
• Molecular Formula: C21H27ClF3N3O2
• Molecular Weight: 445.91 g/mol
• Exact Mass: 445.17
• IUPAC Name: 3-chloro-5-[[2-[2-(3,3,3-trifluoropropyl)-1,5-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde;ethane
• SMILES: CC.O=Cc1c(Cl)cncc1OCC1=C(C2=CCNN2CCC(F)(F)F)CCCC1
• InChI: InChI=1S/C19H21ClF3N3O2.C2H6/c20-16-9-24-10-18(15(16)11-27)28-12-13-3-1-2-4-14(13)17-5-7-25-26(17)8-6-19(21,22)23;1-2/h5,9-11,25H,1-4,6-8,12H2;1-2H3
• InChIKey: LSPMVRYJYGGGNE-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.91
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-chloro-5-[[2-[2-(3,3,3-trifluoropropyl)-1,5-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde;ethane (CID 144709984) is 3-chloro-5-[[2-[2-(3,3,3-trifluoropropyl)-1,5-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde;ethane.

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

The canonical SMILES for 3-chloro-5-[[2-[2-(3,3,3-trifluoropropyl)-1,5-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde;ethane is CC.O=Cc1c(Cl)cncc1OCC1=C(C2=CCNN2CCC(F)(F)F)CCCC1.

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

The InChIKey is LSPMVRYJYGGGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N3O2.C2H6/c20-16-9-24-10-18(15(16)11-27)28-12-13-3-1-2-4-14(13)17-5-7-25-26(17)8-6-19(21,22)23;1-2/h5,9-11,25H,1-4,6-8,12H2;1-2H3.

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

3-chloro-5-[[2-[2-(3,3,3-trifluoropropyl)-1,5-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde;ethane has a molecular weight of 445.91 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[[2-[2-(3,3,3-trifluoropropyl)-1,5-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde;ethane is sourced from PubChem (CID 144709984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).