(3S)-3-(2-fluoro-3-methylphenoxy)-1-(1-methylpyrazol-3-yl)piperidin-2-one

C16H18FN3O2 — CID 99777183

IUPAC(3S)-3-(2-fluoro-3-methylphenoxy)-1-(1-methylpyrazol-3-yl)piperidin-2-one
SMILESCc1cccc(O[C@H]2CCCN(c3ccn(C)n3)C2=O)c1F
InChIInChI=1S/C16H18FN3O2/c1-11-5-3-6-12(15(11)17)22-13-7-4-9-20(16(13)21)14-8-10-19(2)18-14/h3,5-6,8,10,13H,4,7,9H2,1-2H3/t13-/m0/s1
InChIKeyJAWXHWQAKMRPPE-ZDUSSCGKSA-N
MW303.34 g/mol
LogP2.44
Rot. Bonds3

About (3S)-3-(2-fluoro-3-methylphenoxy)-1-(1-methylpyrazol-3-yl)piperidin-2-one

(3S)-3-(2-fluoro-3-methylphenoxy)-1-(1-methylpyrazol-3-yl)piperidin-2-one (PubChem CID 99777183) has the molecular formula C16H18FN3O2 and a molecular weight of 303.34 g/mol. Its IUPAC name is (3S)-3-(2-fluoro-3-methylphenoxy)-1-(1-methylpyrazol-3-yl)piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-(2-fluoro-3-methylphenoxy)-1-(1-methylpyrazol-3-yl)piperidin-2-one
PubChem CID99777183
Molecular FormulaC16H18FN3O2
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC Name(3S)-3-(2-fluoro-3-methylphenoxy)-1-(1-methylpyrazol-3-yl)piperidin-2-one
SMILESCc1cccc(O[C@H]2CCCN(c3ccn(C)n3)C2=O)c1F
InChIInChI=1S/C16H18FN3O2/c1-11-5-3-6-12(15(11)17)22-13-7-4-9-20(16(13)21)14-8-10-19(2)18-14/h3,5-6,8,10,13H,4,7,9H2,1-2H3/t13-/m0/s1
InChIKeyJAWXHWQAKMRPPE-ZDUSSCGKSA-N
XLogP2.44
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-fluoro-3-methylphenoxy)-1-(1-methylpyrazol-3-yl)piperidin-2-one?
The IUPAC name of (3S)-3-(2-fluoro-3-methylphenoxy)-1-(1-methylpyrazol-3-yl)piperidin-2-one (CID 99777183) is (3S)-3-(2-fluoro-3-methylphenoxy)-1-(1-methylpyrazol-3-yl)piperidin-2-one.
What is the SMILES notation for (3S)-3-(2-fluoro-3-methylphenoxy)-1-(1-methylpyrazol-3-yl)piperidin-2-one?
The canonical SMILES for (3S)-3-(2-fluoro-3-methylphenoxy)-1-(1-methylpyrazol-3-yl)piperidin-2-one is Cc1cccc(O[C@H]2CCCN(c3ccn(C)n3)C2=O)c1F.
What is the InChIKey of (3S)-3-(2-fluoro-3-methylphenoxy)-1-(1-methylpyrazol-3-yl)piperidin-2-one?
The InChIKey is JAWXHWQAKMRPPE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18FN3O2/c1-11-5-3-6-12(15(11)17)22-13-7-4-9-20(16(13)21)14-8-10-19(2)18-14/h3,5-6,8,10,13H,4,7,9H2,1-2H3/t13-/m0/s1.
What are the key properties of (3S)-3-(2-fluoro-3-methylphenoxy)-1-(1-methylpyrazol-3-yl)piperidin-2-one?
(3S)-3-(2-fluoro-3-methylphenoxy)-1-(1-methylpyrazol-3-yl)piperidin-2-one has a molecular weight of 303.34 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-fluoro-3-methylphenoxy)-1-(1-methylpyrazol-3-yl)piperidin-2-one is sourced from PubChem (CID 99777183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).