4-[[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]methyl]-1-methylpiperidine;hexane

C18H33F2N3 — CID 142021337

IUPAC4-[[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]methyl]-1-methylpiperidine;hexane
SMILESCCCCCC.CN1CCC(Cc2cc(C(C)(F)F)n[nH]2)CC1
InChIInChI=1S/C12H19F2N3.C6H14/c1-12(13,14)11-8-10(15-16-11)7-9-3-5-17(2)6-4-9;1-3-5-6-4-2/h8-9H,3-7H2,1-2H3,(H,15,16);3-6H2,1-2H3
InChIKeyCXNBQGYBBRMCDJ-UHFFFAOYSA-N
MW329.48 g/mol
LogP4.99
Rot. Bonds6

About 4-[[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]methyl]-1-methylpiperidine;hexane

4-[[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]methyl]-1-methylpiperidine;hexane (PubChem CID 142021337) has the molecular formula C18H33F2N3 and a molecular weight of 329.48 g/mol. Its IUPAC name is 4-[[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]methyl]-1-methylpiperidine;hexane.

Molecular Properties

Compound Name4-[[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]methyl]-1-methylpiperidine;hexane
PubChem CID142021337
Molecular FormulaC18H33F2N3
Molecular Weight329.48 g/mol
Exact Mass329.26
IUPAC Name4-[[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]methyl]-1-methylpiperidine;hexane
SMILESCCCCCC.CN1CCC(Cc2cc(C(C)(F)F)n[nH]2)CC1
InChIInChI=1S/C12H19F2N3.C6H14/c1-12(13,14)11-8-10(15-16-11)7-9-3-5-17(2)6-4-9;1-3-5-6-4-2/h8-9H,3-7H2,1-2H3,(H,15,16);3-6H2,1-2H3
InChIKeyCXNBQGYBBRMCDJ-UHFFFAOYSA-N
XLogP4.99
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-[[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]methyl]-1-methylpiperidine;hexane?
The IUPAC name of 4-[[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]methyl]-1-methylpiperidine;hexane (CID 142021337) is 4-[[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]methyl]-1-methylpiperidine;hexane.
What is the SMILES notation for 4-[[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]methyl]-1-methylpiperidine;hexane?
The canonical SMILES for 4-[[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]methyl]-1-methylpiperidine;hexane is CCCCCC.CN1CCC(Cc2cc(C(C)(F)F)n[nH]2)CC1.
What is the InChIKey of 4-[[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]methyl]-1-methylpiperidine;hexane?
The InChIKey is CXNBQGYBBRMCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N3.C6H14/c1-12(13,14)11-8-10(15-16-11)7-9-3-5-17(2)6-4-9;1-3-5-6-4-2/h8-9H,3-7H2,1-2H3,(H,15,16);3-6H2,1-2H3.
What are the key properties of 4-[[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]methyl]-1-methylpiperidine;hexane?
4-[[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]methyl]-1-methylpiperidine;hexane has a molecular weight of 329.48 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]methyl]-1-methylpiperidine;hexane is sourced from PubChem (CID 142021337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).