[3-(difluoromethyl)-1-methylpyrazol-4-yl]-(5-methyl-1-prop-2-enoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)methanone

C23H27F2N3O2 — CID 131679950

About [3-(difluoromethyl)-1-methylpyrazol-4-yl]-(5-methyl-1-prop-2-enoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)methanone

[3-(difluoromethyl)-1-methylpyrazol-4-yl]-(5-methyl-1-prop-2-enoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)methanone (PubChem CID 131679950) has the molecular formula C23H27F2N3O2 and a molecular weight of 415.48 g/mol. Its IUPAC name is [3-(difluoromethyl)-1-methylpyrazol-4-yl]-(5-methyl-1-prop-2-enoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)methanone.

Molecular Properties

• Compound Name: [3-(difluoromethyl)-1-methylpyrazol-4-yl]-(5-methyl-1-prop-2-enoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)methanone
• PubChem CID: 131679950
• Molecular Formula: C23H27F2N3O2
• Molecular Weight: 415.48 g/mol
• Exact Mass: 415.21
• IUPAC Name: [3-(difluoromethyl)-1-methylpyrazol-4-yl]-(5-methyl-1-prop-2-enoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)methanone
• SMILES: C=CCOC1CC2(CCN(C(=O)c3cn(C)nc3C(F)F)CC2)c2cc(C)ccc21
• InChI: InChI=1S/C23H27F2N3O2/c1-4-11-30-19-13-23(18-12-15(2)5-6-16(18)19)7-9-28(10-8-23)22(29)17-14-27(3)26-20(17)21(24)25/h4-6,12,14,19,21H,1,7-11,13H2,2-3H3
• InChIKey: KRYMBPHBJYKQNX-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.48
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)-1-methylpyrazol-4-yl]-(5-methyl-1-prop-2-enoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)methanone?

The IUPAC name of [3-(difluoromethyl)-1-methylpyrazol-4-yl]-(5-methyl-1-prop-2-enoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)methanone (CID 131679950) is [3-(difluoromethyl)-1-methylpyrazol-4-yl]-(5-methyl-1-prop-2-enoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)methanone.

What is the SMILES notation for [3-(difluoromethyl)-1-methylpyrazol-4-yl]-(5-methyl-1-prop-2-enoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)methanone?

The canonical SMILES for [3-(difluoromethyl)-1-methylpyrazol-4-yl]-(5-methyl-1-prop-2-enoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)methanone is C=CCOC1CC2(CCN(C(=O)c3cn(C)nc3C(F)F)CC2)c2cc(C)ccc21.

What is the InChIKey of [3-(difluoromethyl)-1-methylpyrazol-4-yl]-(5-methyl-1-prop-2-enoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)methanone?

The InChIKey is KRYMBPHBJYKQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O2/c1-4-11-30-19-13-23(18-12-15(2)5-6-16(18)19)7-9-28(10-8-23)22(29)17-14-27(3)26-20(17)21(24)25/h4-6,12,14,19,21H,1,7-11,13H2,2-3H3.

What are the key properties of [3-(difluoromethyl)-1-methylpyrazol-4-yl]-(5-methyl-1-prop-2-enoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)methanone?

[3-(difluoromethyl)-1-methylpyrazol-4-yl]-(5-methyl-1-prop-2-enoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)methanone has a molecular weight of 415.48 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(difluoromethyl)-1-methylpyrazol-4-yl]-(5-methyl-1-prop-2-enoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 131679950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).