[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]-[2-(2-hydroxyethyl)pyrazol-3-yl]methanone

C14H21F2N3O3 — CID 121261851

IUPAC[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]-[2-(2-hydroxyethyl)pyrazol-3-yl]methanone
SMILESCC(C)O[C@H]1CCN(C(=O)c2ccnn2CCO)CC1(F)F
InChIInChI=1S/C14H21F2N3O3/c1-10(2)22-12-4-6-18(9-14(12,15)16)13(21)11-3-5-17-19(11)7-8-20/h3,5,10,12,20H,4,6-9H2,1-2H3/t12-/m0/s1
InChIKeyWAEVGMZHJKTICD-LBPRGKRZSA-N
MW317.34 g/mol
LogP1.15
Rot. Bonds5

About [(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]-[2-(2-hydroxyethyl)pyrazol-3-yl]methanone

[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]-[2-(2-hydroxyethyl)pyrazol-3-yl]methanone (PubChem CID 121261851) has the molecular formula C14H21F2N3O3 and a molecular weight of 317.34 g/mol. Its IUPAC name is [(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]-[2-(2-hydroxyethyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]-[2-(2-hydroxyethyl)pyrazol-3-yl]methanone
PubChem CID121261851
Molecular FormulaC14H21F2N3O3
Molecular Weight317.34 g/mol
Exact Mass317.16
IUPAC Name[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]-[2-(2-hydroxyethyl)pyrazol-3-yl]methanone
SMILESCC(C)O[C@H]1CCN(C(=O)c2ccnn2CCO)CC1(F)F
InChIInChI=1S/C14H21F2N3O3/c1-10(2)22-12-4-6-18(9-14(12,15)16)13(21)11-3-5-17-19(11)7-8-20/h3,5,10,12,20H,4,6-9H2,1-2H3/t12-/m0/s1
InChIKeyWAEVGMZHJKTICD-LBPRGKRZSA-N
XLogP1.15
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]-[2-(2-hydroxyethyl)pyrazol-3-yl]methanone?
The IUPAC name of [(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]-[2-(2-hydroxyethyl)pyrazol-3-yl]methanone (CID 121261851) is [(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]-[2-(2-hydroxyethyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]-[2-(2-hydroxyethyl)pyrazol-3-yl]methanone?
The canonical SMILES for [(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]-[2-(2-hydroxyethyl)pyrazol-3-yl]methanone is CC(C)O[C@H]1CCN(C(=O)c2ccnn2CCO)CC1(F)F.
What is the InChIKey of [(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]-[2-(2-hydroxyethyl)pyrazol-3-yl]methanone?
The InChIKey is WAEVGMZHJKTICD-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21F2N3O3/c1-10(2)22-12-4-6-18(9-14(12,15)16)13(21)11-3-5-17-19(11)7-8-20/h3,5,10,12,20H,4,6-9H2,1-2H3/t12-/m0/s1.
What are the key properties of [(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]-[2-(2-hydroxyethyl)pyrazol-3-yl]methanone?
[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]-[2-(2-hydroxyethyl)pyrazol-3-yl]methanone has a molecular weight of 317.34 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]-[2-(2-hydroxyethyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 121261851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).