(3S)-1-(1-benzylpyrazol-3-yl)-2,2,4,4,5,5,6,6-octadeuterio-3-methylpiperidin-3-ol

C16H21N3O — CID 126655637

IUPAC(3S)-1-(1-benzylpyrazol-3-yl)-2,2,4,4,5,5,6,6-octadeuterio-3-methylpiperidin-3-ol
SMILES[2H]C1([2H])N(c2ccn(Cc3ccccc3)n2)C([2H])([2H])[C@@](C)(O)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C16H21N3O/c1-16(20)9-5-10-18(13-16)15-8-11-19(17-15)12-14-6-3-2-4-7-14/h2-4,6-8,11,20H,5,9-10,12-13H2,1H3/t16-/m0/s1/i5D2,9D2,10D2,13D2
InChIKeyDSZMIMHMAZWSDB-KCYVVSHVSA-N
MW279.41 g/mol
LogP2.28
Rot. Bonds3

About (3S)-1-(1-benzylpyrazol-3-yl)-2,2,4,4,5,5,6,6-octadeuterio-3-methylpiperidin-3-ol

(3S)-1-(1-benzylpyrazol-3-yl)-2,2,4,4,5,5,6,6-octadeuterio-3-methylpiperidin-3-ol (PubChem CID 126655637) has the molecular formula C16H21N3O and a molecular weight of 279.41 g/mol. Its IUPAC name is (3S)-1-(1-benzylpyrazol-3-yl)-2,2,4,4,5,5,6,6-octadeuterio-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-(1-benzylpyrazol-3-yl)-2,2,4,4,5,5,6,6-octadeuterio-3-methylpiperidin-3-ol
PubChem CID126655637
Molecular FormulaC16H21N3O
Molecular Weight279.41 g/mol
Exact Mass279.22
IUPAC Name(3S)-1-(1-benzylpyrazol-3-yl)-2,2,4,4,5,5,6,6-octadeuterio-3-methylpiperidin-3-ol
SMILES[2H]C1([2H])N(c2ccn(Cc3ccccc3)n2)C([2H])([2H])[C@@](C)(O)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C16H21N3O/c1-16(20)9-5-10-18(13-16)15-8-11-19(17-15)12-14-6-3-2-4-7-14/h2-4,6-8,11,20H,5,9-10,12-13H2,1H3/t16-/m0/s1/i5D2,9D2,10D2,13D2
InChIKeyDSZMIMHMAZWSDB-KCYVVSHVSA-N
XLogP2.28
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-1-(1-benzylpyrazol-3-yl)-2,2,4,4,5,5,6,6-octadeuterio-3-methylpiperidin-3-ol with MolForge

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Related Compounds

1-benzyl-3-(2,5-dihydropyrrol-1-yl)pyrazole
CID 126655401
4-(1-benzylpyrazol-3-yl)morpholine
CID 126655269
1-(1-benzylpyrazol-3-yl)piperazine
CID 126655369
(3R,4S)-4-amino-1-(1-benzylpyrazol-3-yl)pyrrolidin-3-ol
CID 126678711
1-benzyl-3-methylazetidin-3-ol;hydrochloride
CID 155289836
7-(1-benzylpyrazol-3-yl)-2,7-diazaspiro[4.4]nonan-1-one
CID 126655484
(3S,4R)-1-(1-benzylpyrazol-3-yl)-3,4-dimethoxypiperidine
CID 126655537
ethane;methyl 1-(1-benzylpyrazol-3-yl)pyrrolidine-3-carboxylate
CID 145270847
1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one
CID 126655465
6-(1-benzylpyrazol-3-yl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 145270813
1-benzyl-4-methylpiperidin-4-ol
CID 10845913
4-benzyl-1-methylpiperazine-2,2,6,6-tetrol
CID 129179319

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1-benzylpyrazol-3-yl)-2,2,4,4,5,5,6,6-octadeuterio-3-methylpiperidin-3-ol?
The IUPAC name of (3S)-1-(1-benzylpyrazol-3-yl)-2,2,4,4,5,5,6,6-octadeuterio-3-methylpiperidin-3-ol (CID 126655637) is (3S)-1-(1-benzylpyrazol-3-yl)-2,2,4,4,5,5,6,6-octadeuterio-3-methylpiperidin-3-ol.
What is the SMILES notation for (3S)-1-(1-benzylpyrazol-3-yl)-2,2,4,4,5,5,6,6-octadeuterio-3-methylpiperidin-3-ol?
The canonical SMILES for (3S)-1-(1-benzylpyrazol-3-yl)-2,2,4,4,5,5,6,6-octadeuterio-3-methylpiperidin-3-ol is [2H]C1([2H])N(c2ccn(Cc3ccccc3)n2)C([2H])([2H])[C@@](C)(O)C([2H])([2H])C1([2H])[2H].
What is the InChIKey of (3S)-1-(1-benzylpyrazol-3-yl)-2,2,4,4,5,5,6,6-octadeuterio-3-methylpiperidin-3-ol?
The InChIKey is DSZMIMHMAZWSDB-KCYVVSHVSA-N. The full InChI is InChI=1S/C16H21N3O/c1-16(20)9-5-10-18(13-16)15-8-11-19(17-15)12-14-6-3-2-4-7-14/h2-4,6-8,11,20H,5,9-10,12-13H2,1H3/t16-/m0/s1/i5D2,9D2,10D2,13D2.
What are the key properties of (3S)-1-(1-benzylpyrazol-3-yl)-2,2,4,4,5,5,6,6-octadeuterio-3-methylpiperidin-3-ol?
(3S)-1-(1-benzylpyrazol-3-yl)-2,2,4,4,5,5,6,6-octadeuterio-3-methylpiperidin-3-ol has a molecular weight of 279.41 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1-benzylpyrazol-3-yl)-2,2,4,4,5,5,6,6-octadeuterio-3-methylpiperidin-3-ol is sourced from PubChem (CID 126655637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).