[4-[2-(3-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone

C18H22FN3O2 — CID 53150777

IUPAC[4-[2-(3-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1CCC(CCOc2cccc(F)c2)CC1
InChIInChI=1S/C18H22FN3O2/c1-21-17(5-9-20-21)18(23)22-10-6-14(7-11-22)8-12-24-16-4-2-3-15(19)13-16/h2-5,9,13-14H,6-8,10-12H2,1H3
InChIKeyJRWQQLDULXCNPT-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.88
Rot. Bonds5

About [4-[2-(3-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone

[4-[2-(3-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 53150777) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is [4-[2-(3-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[2-(3-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID53150777
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name[4-[2-(3-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1CCC(CCOc2cccc(F)c2)CC1
InChIInChI=1S/C18H22FN3O2/c1-21-17(5-9-20-21)18(23)22-10-6-14(7-11-22)8-12-24-16-4-2-3-15(19)13-16/h2-5,9,13-14H,6-8,10-12H2,1H3
InChIKeyJRWQQLDULXCNPT-UHFFFAOYSA-N
XLogP2.88
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [4-[2-(3-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone (CID 53150777) is [4-[2-(3-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [4-[2-(3-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [4-[2-(3-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone is Cn1nccc1C(=O)N1CCC(CCOc2cccc(F)c2)CC1.
What is the InChIKey of [4-[2-(3-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is JRWQQLDULXCNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-21-17(5-9-20-21)18(23)22-10-6-14(7-11-22)8-12-24-16-4-2-3-15(19)13-16/h2-5,9,13-14H,6-8,10-12H2,1H3.
What are the key properties of [4-[2-(3-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
[4-[2-(3-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 331.39 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 53150777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).