[3-(difluoromethyl)-1-methylpyrazol-4-yl]-[2-(2-propoxyethyl)piperidin-1-yl]methanone

C16H25F2N3O2 — CID 71811358

IUPAC[3-(difluoromethyl)-1-methylpyrazol-4-yl]-[2-(2-propoxyethyl)piperidin-1-yl]methanone
SMILESCCCOCCC1CCCCN1C(=O)c1cn(C)nc1C(F)F
InChIInChI=1S/C16H25F2N3O2/c1-3-9-23-10-7-12-6-4-5-8-21(12)16(22)13-11-20(2)19-14(13)15(17)18/h11-12,15H,3-10H2,1-2H3
InChIKeyGXALPHNATRYXLB-UHFFFAOYSA-N
MW329.39 g/mol
LogP3.17
Rot. Bonds7

About [3-(difluoromethyl)-1-methylpyrazol-4-yl]-[2-(2-propoxyethyl)piperidin-1-yl]methanone

[3-(difluoromethyl)-1-methylpyrazol-4-yl]-[2-(2-propoxyethyl)piperidin-1-yl]methanone (PubChem CID 71811358) has the molecular formula C16H25F2N3O2 and a molecular weight of 329.39 g/mol. Its IUPAC name is [3-(difluoromethyl)-1-methylpyrazol-4-yl]-[2-(2-propoxyethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(difluoromethyl)-1-methylpyrazol-4-yl]-[2-(2-propoxyethyl)piperidin-1-yl]methanone
PubChem CID71811358
Molecular FormulaC16H25F2N3O2
Molecular Weight329.39 g/mol
Exact Mass329.19
IUPAC Name[3-(difluoromethyl)-1-methylpyrazol-4-yl]-[2-(2-propoxyethyl)piperidin-1-yl]methanone
SMILESCCCOCCC1CCCCN1C(=O)c1cn(C)nc1C(F)F
InChIInChI=1S/C16H25F2N3O2/c1-3-9-23-10-7-12-6-4-5-8-21(12)16(22)13-11-20(2)19-14(13)15(17)18/h11-12,15H,3-10H2,1-2H3
InChIKeyGXALPHNATRYXLB-UHFFFAOYSA-N
XLogP3.17
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)-1-methylpyrazol-4-yl]-[2-(2-propoxyethyl)piperidin-1-yl]methanone?
The IUPAC name of [3-(difluoromethyl)-1-methylpyrazol-4-yl]-[2-(2-propoxyethyl)piperidin-1-yl]methanone (CID 71811358) is [3-(difluoromethyl)-1-methylpyrazol-4-yl]-[2-(2-propoxyethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-(difluoromethyl)-1-methylpyrazol-4-yl]-[2-(2-propoxyethyl)piperidin-1-yl]methanone?
The canonical SMILES for [3-(difluoromethyl)-1-methylpyrazol-4-yl]-[2-(2-propoxyethyl)piperidin-1-yl]methanone is CCCOCCC1CCCCN1C(=O)c1cn(C)nc1C(F)F.
What is the InChIKey of [3-(difluoromethyl)-1-methylpyrazol-4-yl]-[2-(2-propoxyethyl)piperidin-1-yl]methanone?
The InChIKey is GXALPHNATRYXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2N3O2/c1-3-9-23-10-7-12-6-4-5-8-21(12)16(22)13-11-20(2)19-14(13)15(17)18/h11-12,15H,3-10H2,1-2H3.
What are the key properties of [3-(difluoromethyl)-1-methylpyrazol-4-yl]-[2-(2-propoxyethyl)piperidin-1-yl]methanone?
[3-(difluoromethyl)-1-methylpyrazol-4-yl]-[2-(2-propoxyethyl)piperidin-1-yl]methanone has a molecular weight of 329.39 g/mol, XLogP of 3.17, 7 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]-[2-(2-propoxyethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 71811358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).