[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone

C18H23N3O2 — CID 56905411

IUPAC[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CC[C@@](C)(O)[C@@H](Cc3ccccc3)C2)n[nH]1
InChIInChI=1S/C18H23N3O2/c1-13-10-16(20-19-13)17(22)21-9-8-18(2,23)15(12-21)11-14-6-4-3-5-7-14/h3-7,10,15,23H,8-9,11-12H2,1-2H3,(H,19,20)/t15-,18+/m0/s1
InChIKeyQFYFEVNKDYUOIL-MAUKXSAKSA-N
MW313.40 g/mol
LogP2.17
Rot. Bonds3

About [(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone

[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (PubChem CID 56905411) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is [(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
PubChem CID56905411
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CC[C@@](C)(O)[C@@H](Cc3ccccc3)C2)n[nH]1
InChIInChI=1S/C18H23N3O2/c1-13-10-16(20-19-13)17(22)21-9-8-18(2,23)15(12-21)11-14-6-4-3-5-7-14/h3-7,10,15,23H,8-9,11-12H2,1-2H3,(H,19,20)/t15-,18+/m0/s1
InChIKeyQFYFEVNKDYUOIL-MAUKXSAKSA-N
XLogP2.17
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone with MolForge

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Related Compounds

1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 56750877
[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 133112076
(3R,4S)-3-benzyl-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-methylpiperidin-4-ol
CID 133111175
4-[[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95889323
4-[[1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 70764751
1-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 164640659
4-[[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]methyl]benzoic acid
CID 56758982
[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-methyl-2-phenyl-1H-imidazol-4-yl)methanone
CID 56751469
[4-(5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 110328575
[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone
CID 56758126
(5-methyl-1H-pyrazol-3-yl)-[3-[methyl(pyridin-3-ylmethyl)amino]azetidin-1-yl]methanone
CID 110194784
2-[1'-(5-methyl-1H-pyrazole-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]acetonitrile
CID 97400033

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (CID 56905411) is [(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is Cc1cc(C(=O)N2CC[C@@](C)(O)[C@@H](Cc3ccccc3)C2)n[nH]1.
What is the InChIKey of [(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The InChIKey is QFYFEVNKDYUOIL-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-13-10-16(20-19-13)17(22)21-9-8-18(2,23)15(12-21)11-14-6-4-3-5-7-14/h3-7,10,15,23H,8-9,11-12H2,1-2H3,(H,19,20)/t15-,18+/m0/s1.
What are the key properties of [(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone has a molecular weight of 313.40 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 56905411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).