[3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrazol-4-yl)methanone

C17H20FN3O — CID 45226315

IUPAC[3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
SMILESO=C(c1cn[nH]c1)N1CCCC(CCc2ccccc2F)C1
InChIInChI=1S/C17H20FN3O/c18-16-6-2-1-5-14(16)8-7-13-4-3-9-21(12-13)17(22)15-10-19-20-11-15/h1-2,5-6,10-11,13H,3-4,7-9,12H2,(H,19,20)
InChIKeyMRAJIXHWRUPZQX-UHFFFAOYSA-N
MW301.36 g/mol
LogP3.03
Rot. Bonds4

About [3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrazol-4-yl)methanone

[3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrazol-4-yl)methanone (PubChem CID 45226315) has the molecular formula C17H20FN3O and a molecular weight of 301.36 g/mol. Its IUPAC name is [3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Name[3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
PubChem CID45226315
Molecular FormulaC17H20FN3O
Molecular Weight301.36 g/mol
Exact Mass301.16
IUPAC Name[3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
SMILESO=C(c1cn[nH]c1)N1CCCC(CCc2ccccc2F)C1
InChIInChI=1S/C17H20FN3O/c18-16-6-2-1-5-14(16)8-7-13-4-3-9-21(12-13)17(22)15-10-19-20-11-15/h1-2,5-6,10-11,13H,3-4,7-9,12H2,(H,19,20)
InChIKeyMRAJIXHWRUPZQX-UHFFFAOYSA-N
XLogP3.03
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-phenyl-3,4-dihydropyrazol-2-yl)-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]methanone
CID 122703692
1-[2-(3-fluorophenyl)ethyl]-6-keto-N-[2-(1H-pyrazol-4-yl)ethyl]nipecotamide
CID 24794338
1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 56879396
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(1H-pyrazol-4-yl)phenyl]methyl]pyridine-3-carboxamide
CID 59362777
3-[4-chloro-2-(trifluoromethyl)phenyl]-1-[(1H-pyrazol-4-yl)carbonyl]piperidine
CID 117858169
US9994546, Example 112
CID 118297952
N,N-diethyl-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 39977902
[9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1H-pyrazol-4-yl)methanone
CID 45176805
1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-[2-(3-fluorophenyl)ethyl]piperidine
CID 45251125
(E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(1H-pyrazol-4-yl)prop-2-enamide
CID 52915265
3-[2-(2,4-difluorophenyl)ethyl]-1-(1H-pyrazol-4-ylcarbonyl)piperidine
CID 45235080
N-{1-Benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-YL}-1H-pyrazole-4-carboxamide
CID 91922829

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrazol-4-yl)methanone?
The IUPAC name of [3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrazol-4-yl)methanone (CID 45226315) is [3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrazol-4-yl)methanone.
What is the SMILES notation for [3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrazol-4-yl)methanone?
The canonical SMILES for [3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrazol-4-yl)methanone is O=C(c1cn[nH]c1)N1CCCC(CCc2ccccc2F)C1.
What is the InChIKey of [3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrazol-4-yl)methanone?
The InChIKey is MRAJIXHWRUPZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O/c18-16-6-2-1-5-14(16)8-7-13-4-3-9-21(12-13)17(22)15-10-19-20-11-15/h1-2,5-6,10-11,13H,3-4,7-9,12H2,(H,19,20).
What are the key properties of [3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrazol-4-yl)methanone?
[3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrazol-4-yl)methanone has a molecular weight of 301.36 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 45226315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).