ethane;1-[2-(3-ethyl-5-methyl-4-propan-2-ylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine

C20H39F2N3 — CID 142466602

IUPACethane;1-[2-(3-ethyl-5-methyl-4-propan-2-ylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine
SMILESCC.CC.CCc1nn(CCN2CCC(F)(F)CC2)c(C)c1C(C)C
InChIInChI=1S/C16H27F2N3.2C2H6/c1-5-14-15(12(2)3)13(4)21(19-14)11-10-20-8-6-16(17,18)7-9-20;2*1-2/h12H,5-11H2,1-4H3;2*1-2H3
InChIKeyRYINTQOQIBENKY-UHFFFAOYSA-N
MW359.55 g/mol
LogP5.66
Rot. Bonds5

About ethane;1-[2-(3-ethyl-5-methyl-4-propan-2-ylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine

ethane;1-[2-(3-ethyl-5-methyl-4-propan-2-ylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine (PubChem CID 142466602) has the molecular formula C20H39F2N3 and a molecular weight of 359.55 g/mol. Its IUPAC name is ethane;1-[2-(3-ethyl-5-methyl-4-propan-2-ylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine.

Molecular Properties

Compound Nameethane;1-[2-(3-ethyl-5-methyl-4-propan-2-ylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine
PubChem CID142466602
Molecular FormulaC20H39F2N3
Molecular Weight359.55 g/mol
Exact Mass359.31
IUPAC Nameethane;1-[2-(3-ethyl-5-methyl-4-propan-2-ylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine
SMILESCC.CC.CCc1nn(CCN2CCC(F)(F)CC2)c(C)c1C(C)C
InChIInChI=1S/C16H27F2N3.2C2H6/c1-5-14-15(12(2)3)13(4)21(19-14)11-10-20-8-6-16(17,18)7-9-20;2*1-2/h12H,5-11H2,1-4H3;2*1-2H3
InChIKeyRYINTQOQIBENKY-UHFFFAOYSA-N
XLogP5.66
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.55
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1h-pyrazolo[4,3-c]pyridine
CID 45096966
5-tert-butyl-1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 57559211
4-Tert-butyl-5-fluoro-1-methyl-3-propan-2-ylpyrazole
CID 57709313
4-Tert-butyl-1,3-diethyl-5-fluoropyrazole
CID 57709478
4-Tert-butyl-1-ethyl-5-methyl-3-(trifluoromethyl)pyrazole
CID 57813005
6-ethyl-1-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine
CID 58157179
5-ethyl-1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 71029829
4-Cyclopropyl-5-ethyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 71204299
4-Cyclopropyl-5-methyl-1-propyl-3-(trifluoromethyl)pyrazole
CID 71204348
4-(3,3-Dimethylbut-1-ynyl)-5-ethyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 71204351
4,5,6,7-Tetrahydro-2-methyl-3-(trifluoromethyl)-2H-pyrazolo[4,3-c]pyridine
CID 83848209
1,5-Dimethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
CID 88529376

Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-(3-ethyl-5-methyl-4-propan-2-ylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine?
The IUPAC name of ethane;1-[2-(3-ethyl-5-methyl-4-propan-2-ylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine (CID 142466602) is ethane;1-[2-(3-ethyl-5-methyl-4-propan-2-ylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine.
What is the SMILES notation for ethane;1-[2-(3-ethyl-5-methyl-4-propan-2-ylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine?
The canonical SMILES for ethane;1-[2-(3-ethyl-5-methyl-4-propan-2-ylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine is CC.CC.CCc1nn(CCN2CCC(F)(F)CC2)c(C)c1C(C)C.
What is the InChIKey of ethane;1-[2-(3-ethyl-5-methyl-4-propan-2-ylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine?
The InChIKey is RYINTQOQIBENKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F2N3.2C2H6/c1-5-14-15(12(2)3)13(4)21(19-14)11-10-20-8-6-16(17,18)7-9-20;2*1-2/h12H,5-11H2,1-4H3;2*1-2H3.
What are the key properties of ethane;1-[2-(3-ethyl-5-methyl-4-propan-2-ylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine?
ethane;1-[2-(3-ethyl-5-methyl-4-propan-2-ylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine has a molecular weight of 359.55 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[2-(3-ethyl-5-methyl-4-propan-2-ylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine is sourced from PubChem (CID 142466602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).