[1-(difluoromethyl)-5-methylpyrazol-3-yl]-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone

C15H23F2N3O3 — CID 157017443

IUPAC[1-(difluoromethyl)-5-methylpyrazol-3-yl]-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
SMILESCCC[C@@]1(CO)CN(C(=O)c2cc(C)n(C(F)F)n2)CC[C@H]1O
InChIInChI=1S/C15H23F2N3O3/c1-3-5-15(9-21)8-19(6-4-12(15)22)13(23)11-7-10(2)20(18-11)14(16)17/h7,12,14,21-22H,3-6,8-9H2,1-2H3/t12-,15+/m1/s1
InChIKeyJFTBKUVGBXPEEA-DOMZBBRYSA-N
MW331.36 g/mol
LogP1.57
Rot. Bonds5

About [1-(difluoromethyl)-5-methylpyrazol-3-yl]-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone

[1-(difluoromethyl)-5-methylpyrazol-3-yl]-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone (PubChem CID 157017443) has the molecular formula C15H23F2N3O3 and a molecular weight of 331.36 g/mol. Its IUPAC name is [1-(difluoromethyl)-5-methylpyrazol-3-yl]-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(difluoromethyl)-5-methylpyrazol-3-yl]-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
PubChem CID157017443
Molecular FormulaC15H23F2N3O3
Molecular Weight331.36 g/mol
Exact Mass331.17
IUPAC Name[1-(difluoromethyl)-5-methylpyrazol-3-yl]-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
SMILESCCC[C@@]1(CO)CN(C(=O)c2cc(C)n(C(F)F)n2)CC[C@H]1O
InChIInChI=1S/C15H23F2N3O3/c1-3-5-15(9-21)8-19(6-4-12(15)22)13(23)11-7-10(2)20(18-11)14(16)17/h7,12,14,21-22H,3-6,8-9H2,1-2H3/t12-,15+/m1/s1
InChIKeyJFTBKUVGBXPEEA-DOMZBBRYSA-N
XLogP1.57
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)-5-methylpyrazol-3-yl]-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone?
The IUPAC name of [1-(difluoromethyl)-5-methylpyrazol-3-yl]-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone (CID 157017443) is [1-(difluoromethyl)-5-methylpyrazol-3-yl]-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone.
What is the SMILES notation for [1-(difluoromethyl)-5-methylpyrazol-3-yl]-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone?
The canonical SMILES for [1-(difluoromethyl)-5-methylpyrazol-3-yl]-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone is CCC[C@@]1(CO)CN(C(=O)c2cc(C)n(C(F)F)n2)CC[C@H]1O.
What is the InChIKey of [1-(difluoromethyl)-5-methylpyrazol-3-yl]-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone?
The InChIKey is JFTBKUVGBXPEEA-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H23F2N3O3/c1-3-5-15(9-21)8-19(6-4-12(15)22)13(23)11-7-10(2)20(18-11)14(16)17/h7,12,14,21-22H,3-6,8-9H2,1-2H3/t12-,15+/m1/s1.
What are the key properties of [1-(difluoromethyl)-5-methylpyrazol-3-yl]-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone?
[1-(difluoromethyl)-5-methylpyrazol-3-yl]-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone has a molecular weight of 331.36 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)-5-methylpyrazol-3-yl]-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone is sourced from PubChem (CID 157017443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).