[(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone

C15H19N3O3S — CID 133131679

IUPAC[(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone
SMILESCn1nc(C(=O)N2CC[C@](C)(O)[C@H](O)C2)cc1-c1cccs1
InChIInChI=1S/C15H19N3O3S/c1-15(21)5-6-18(9-13(15)19)14(20)10-8-11(17(2)16-10)12-4-3-7-22-12/h3-4,7-8,13,19,21H,5-6,9H2,1-2H3/t13-,15+/m1/s1
InChIKeyTUSKGJXWDWBHAS-HIFRSBDPSA-N
MW321.40 g/mol
LogP1.11
Rot. Bonds2

About [(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone

[(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone (PubChem CID 133131679) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is [(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone
PubChem CID133131679
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name[(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone
SMILESCn1nc(C(=O)N2CC[C@](C)(O)[C@H](O)C2)cc1-c1cccs1
InChIInChI=1S/C15H19N3O3S/c1-15(21)5-6-18(9-13(15)19)14(20)10-8-11(17(2)16-10)12-4-3-7-22-12/h3-4,7-8,13,19,21H,5-6,9H2,1-2H3/t13-,15+/m1/s1
InChIKeyTUSKGJXWDWBHAS-HIFRSBDPSA-N
XLogP1.11
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone
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CID 70741054
N-cyclopropyl-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide
CID 110335992
(1-methyl-5-thiophen-2-ylpyrazol-3-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 91771415
2,3-dihydroindol-1-yl-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone
CID 110336070
(4-hydroxy-4-methylpiperidin-1-yl)-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
CID 80706468
(3-hydroxy-3-methylpyrrolidin-1-yl)-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
CID 103726970
(3S)-1-(1-phenyl-5-thiophen-2-ylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 124610532
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 72849026
3-fluoro-1-(1-phenyl-5-thiophen-2-ylpyrazole-3-carbonyl)pyrrolidine-3-carbonitrile
CID 146076048
N-butyl-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone?
The IUPAC name of [(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone (CID 133131679) is [(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone.
What is the SMILES notation for [(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone?
The canonical SMILES for [(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone is Cn1nc(C(=O)N2CC[C@](C)(O)[C@H](O)C2)cc1-c1cccs1.
What is the InChIKey of [(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone?
The InChIKey is TUSKGJXWDWBHAS-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-15(21)5-6-18(9-13(15)19)14(20)10-8-11(17(2)16-10)12-4-3-7-22-12/h3-4,7-8,13,19,21H,5-6,9H2,1-2H3/t13-,15+/m1/s1.
What are the key properties of [(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone?
[(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone has a molecular weight of 321.40 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone is sourced from PubChem (CID 133131679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).