2-(4-fluorophenyl)-1-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone

C17H20FN3O2 — CID 97392003

IUPAC2-(4-fluorophenyl)-1-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone
SMILESCn1cc(C[C@H]2[C@@H](O)CCN2C(=O)Cc2ccc(F)cc2)cn1
InChIInChI=1S/C17H20FN3O2/c1-20-11-13(10-19-20)8-15-16(22)6-7-21(15)17(23)9-12-2-4-14(18)5-3-12/h2-5,10-11,15-16,22H,6-9H2,1H3/t15-,16-/m0/s1
InChIKeyIVYLHLOTKYVVOU-HOTGVXAUSA-N
MW317.36 g/mol
LogP1.31
Rot. Bonds4

About 2-(4-fluorophenyl)-1-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone

2-(4-fluorophenyl)-1-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone (PubChem CID 97392003) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone
PubChem CID97392003
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name2-(4-fluorophenyl)-1-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone
SMILESCn1cc(C[C@H]2[C@@H](O)CCN2C(=O)Cc2ccc(F)cc2)cn1
InChIInChI=1S/C17H20FN3O2/c1-20-11-13(10-19-20)8-15-16(22)6-7-21(15)17(23)9-12-2-4-14(18)5-3-12/h2-5,10-11,15-16,22H,6-9H2,1H3/t15-,16-/m0/s1
InChIKeyIVYLHLOTKYVVOU-HOTGVXAUSA-N
XLogP1.31
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone (CID 97392003) is 2-(4-fluorophenyl)-1-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone is Cn1cc(C[C@H]2[C@@H](O)CCN2C(=O)Cc2ccc(F)cc2)cn1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is IVYLHLOTKYVVOU-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-20-11-13(10-19-20)8-15-16(22)6-7-21(15)17(23)9-12-2-4-14(18)5-3-12/h2-5,10-11,15-16,22H,6-9H2,1H3/t15-,16-/m0/s1.
What are the key properties of 2-(4-fluorophenyl)-1-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone?
2-(4-fluorophenyl)-1-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 317.36 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 97392003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).