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

C17H20FN3O2 — CID 97391998

IUPAC2-(3-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)Cc2cccc(F)c2)cn1
InChIInChI=1S/C17H20FN3O2/c1-20-11-13(10-19-20)8-15-16(22)5-6-21(15)17(23)9-12-3-2-4-14(18)7-12/h2-4,7,10-11,15-16,22H,5-6,8-9H2,1H3/t15-,16-/m0/s1
InChIKeyFYVMBMZIOQSDTE-HOTGVXAUSA-N
MW317.36 g/mol
LogP1.31
Rot. Bonds4

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

2-(3-fluorophenyl)-1-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone (PubChem CID 97391998) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone
PubChem CID97391998
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name2-(3-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)Cc2cccc(F)c2)cn1
InChIInChI=1S/C17H20FN3O2/c1-20-11-13(10-19-20)8-15-16(22)5-6-21(15)17(23)9-12-3-2-4-14(18)7-12/h2-4,7,10-11,15-16,22H,5-6,8-9H2,1H3/t15-,16-/m0/s1
InChIKeyFYVMBMZIOQSDTE-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-(3-fluorophenyl)-1-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3-fluorophenyl)-1-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone (CID 97391998) is 2-(3-fluorophenyl)-1-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-fluorophenyl)-1-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3-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)Cc2cccc(F)c2)cn1.
What is the InChIKey of 2-(3-fluorophenyl)-1-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is FYVMBMZIOQSDTE-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-20-11-13(10-19-20)8-15-16(22)5-6-21(15)17(23)9-12-3-2-4-14(18)7-12/h2-4,7,10-11,15-16,22H,5-6,8-9H2,1H3/t15-,16-/m0/s1.
What are the key properties of 2-(3-fluorophenyl)-1-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone?
2-(3-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-(3-fluorophenyl)-1-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 97391998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).