[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone

C17H20FN3O2 — CID 70760584

IUPAC[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cn[nH]c2-c2cccc(F)c2)CC[C@]1(C)O
InChIInChI=1S/C17H20FN3O2/c1-11-10-21(7-6-17(11,2)23)16(22)14-9-19-20-15(14)12-4-3-5-13(18)8-12/h3-5,8-9,11,23H,6-7,10H2,1-2H3,(H,19,20)/t11-,17+/m1/s1
InChIKeyOVABBPWQVBQFIM-DIFFPNOSSA-N
MW317.36 g/mol
LogP2.45
Rot. Bonds2

About [5-(3-fluorophenyl)-1H-pyrazol-4-yl]-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone

[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone (PubChem CID 70760584) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is [5-(3-fluorophenyl)-1H-pyrazol-4-yl]-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone
PubChem CID70760584
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cn[nH]c2-c2cccc(F)c2)CC[C@]1(C)O
InChIInChI=1S/C17H20FN3O2/c1-11-10-21(7-6-17(11,2)23)16(22)14-9-19-20-15(14)12-4-3-5-13(18)8-12/h3-5,8-9,11,23H,6-7,10H2,1-2H3,(H,19,20)/t11-,17+/m1/s1
InChIKeyOVABBPWQVBQFIM-DIFFPNOSSA-N
XLogP2.45
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(3-fluorophenyl)-1H-pyrazol-4-yl]-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone?
The IUPAC name of [5-(3-fluorophenyl)-1H-pyrazol-4-yl]-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone (CID 70760584) is [5-(3-fluorophenyl)-1H-pyrazol-4-yl]-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for [5-(3-fluorophenyl)-1H-pyrazol-4-yl]-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for [5-(3-fluorophenyl)-1H-pyrazol-4-yl]-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone is C[C@@H]1CN(C(=O)c2cn[nH]c2-c2cccc(F)c2)CC[C@]1(C)O.
What is the InChIKey of [5-(3-fluorophenyl)-1H-pyrazol-4-yl]-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone?
The InChIKey is OVABBPWQVBQFIM-DIFFPNOSSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-11-10-21(7-6-17(11,2)23)16(22)14-9-19-20-15(14)12-4-3-5-13(18)8-12/h3-5,8-9,11,23H,6-7,10H2,1-2H3,(H,19,20)/t11-,17+/m1/s1.
What are the key properties of [5-(3-fluorophenyl)-1H-pyrazol-4-yl]-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone?
[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone has a molecular weight of 317.36 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-fluorophenyl)-1H-pyrazol-4-yl]-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 70760584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).