[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone

C17H21FN4O — CID 124535818

IUPAC[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESC[C@@H](c1cccc(F)c1)N1CCN(C(=O)c2ccnn2C)CC1
InChIInChI=1S/C17H21FN4O/c1-13(14-4-3-5-15(18)12-14)21-8-10-22(11-9-21)17(23)16-6-7-19-20(16)2/h3-7,12-13H,8-11H2,1-2H3/t13-/m0/s1
InChIKeyMEYICUPYOBYAHG-ZDUSSCGKSA-N
MW316.38 g/mol
LogP2.08
Rot. Bonds3

About [4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone

[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 124535818) has the molecular formula C17H21FN4O and a molecular weight of 316.38 g/mol. Its IUPAC name is [4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID124535818
Molecular FormulaC17H21FN4O
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC Name[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESC[C@@H](c1cccc(F)c1)N1CCN(C(=O)c2ccnn2C)CC1
InChIInChI=1S/C17H21FN4O/c1-13(14-4-3-5-15(18)12-14)21-8-10-22(11-9-21)17(23)16-6-7-19-20(16)2/h3-7,12-13H,8-11H2,1-2H3/t13-/m0/s1
InChIKeyMEYICUPYOBYAHG-ZDUSSCGKSA-N
XLogP2.08
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-(3-hydroxyphenyl)methanone
CID 95785638
1-[4-(2-methylpyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 110467110
3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]propanoic acid
CID 65053931
[4-[(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 91938721
(2-methylpyrazol-3-yl)-[4-(2-phenoxy-1-phenylethyl)piperazin-1-yl]methanone
CID 157018471
2-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]ethanol
CID 110900456
[3-(3-fluorophenoxy)pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 110196219
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 6471079
[4-(1-aminobutan-2-yl)piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 63341292
(2-methylpyrazol-3-yl)-(4-phenylpiperazin-1-yl)methanone
CID 1219801
1-[1-(3-fluorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)piperidine
CID 86773590
1-[(1S)-1-(3-fluorophenyl)ethyl]piperazine
CID 51615755

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone (CID 124535818) is [4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone is C[C@@H](c1cccc(F)c1)N1CCN(C(=O)c2ccnn2C)CC1.
What is the InChIKey of [4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is MEYICUPYOBYAHG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21FN4O/c1-13(14-4-3-5-15(18)12-14)21-8-10-22(11-9-21)17(23)16-6-7-19-20(16)2/h3-7,12-13H,8-11H2,1-2H3/t13-/m0/s1.
What are the key properties of [4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone?
[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 316.38 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 124535818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).