1-[2-(4-tert-butyl-3,5-dimethylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine;ethane

C20H39F2N3 — CID 142466721

IUPAC1-[2-(4-tert-butyl-3,5-dimethylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine;ethane
SMILESCC.CC.Cc1nn(CCN2CCC(F)(F)CC2)c(C)c1C(C)(C)C
InChIInChI=1S/C16H27F2N3.2C2H6/c1-12-14(15(3,4)5)13(2)21(19-12)11-10-20-8-6-16(17,18)7-9-20;2*1-2/h6-11H2,1-5H3;2*1-2H3
InChIKeyLWWLBORXDLBCIO-UHFFFAOYSA-N
MW359.55 g/mol
LogP5.58
Rot. Bonds3

About 1-[2-(4-tert-butyl-3,5-dimethylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine;ethane

1-[2-(4-tert-butyl-3,5-dimethylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine;ethane (PubChem CID 142466721) has the molecular formula C20H39F2N3 and a molecular weight of 359.55 g/mol. Its IUPAC name is 1-[2-(4-tert-butyl-3,5-dimethylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine;ethane.

Molecular Properties

Compound Name1-[2-(4-tert-butyl-3,5-dimethylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine;ethane
PubChem CID142466721
Molecular FormulaC20H39F2N3
Molecular Weight359.55 g/mol
Exact Mass359.31
IUPAC Name1-[2-(4-tert-butyl-3,5-dimethylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine;ethane
SMILESCC.CC.Cc1nn(CCN2CCC(F)(F)CC2)c(C)c1C(C)(C)C
InChIInChI=1S/C16H27F2N3.2C2H6/c1-12-14(15(3,4)5)13(2)21(19-12)11-10-20-8-6-16(17,18)7-9-20;2*1-2/h6-11H2,1-5H3;2*1-2H3
InChIKeyLWWLBORXDLBCIO-UHFFFAOYSA-N
XLogP5.58
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.55
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butyl-3,5-dimethylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine;ethane?
The IUPAC name of 1-[2-(4-tert-butyl-3,5-dimethylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine;ethane (CID 142466721) is 1-[2-(4-tert-butyl-3,5-dimethylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine;ethane.
What is the SMILES notation for 1-[2-(4-tert-butyl-3,5-dimethylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine;ethane?
The canonical SMILES for 1-[2-(4-tert-butyl-3,5-dimethylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine;ethane is CC.CC.Cc1nn(CCN2CCC(F)(F)CC2)c(C)c1C(C)(C)C.
What is the InChIKey of 1-[2-(4-tert-butyl-3,5-dimethylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine;ethane?
The InChIKey is LWWLBORXDLBCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F2N3.2C2H6/c1-12-14(15(3,4)5)13(2)21(19-12)11-10-20-8-6-16(17,18)7-9-20;2*1-2/h6-11H2,1-5H3;2*1-2H3.
What are the key properties of 1-[2-(4-tert-butyl-3,5-dimethylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine;ethane?
1-[2-(4-tert-butyl-3,5-dimethylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine;ethane has a molecular weight of 359.55 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butyl-3,5-dimethylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine;ethane is sourced from PubChem (CID 142466721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).