[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone

C14H17N3O3S — CID 74241037

IUPAC[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone
SMILESC[C@]1(O)CCN(C(=O)c2cc(-c3ccsc3)n[nH]2)C[C@@H]1O
InChIInChI=1S/C14H17N3O3S/c1-14(20)3-4-17(7-12(14)18)13(19)11-6-10(15-16-11)9-2-5-21-8-9/h2,5-6,8,12,18,20H,3-4,7H2,1H3,(H,15,16)/t12-,14-/m0/s1
InChIKeyVWSRTGHJWFWLLY-JSGCOSHPSA-N
MW307.38 g/mol
LogP1.10
Rot. Bonds2

About [(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone

[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone (PubChem CID 74241037) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is [(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone
PubChem CID74241037
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone
SMILESC[C@]1(O)CCN(C(=O)c2cc(-c3ccsc3)n[nH]2)C[C@@H]1O
InChIInChI=1S/C14H17N3O3S/c1-14(20)3-4-17(7-12(14)18)13(19)11-6-10(15-16-11)9-2-5-21-8-9/h2,5-6,8,12,18,20H,3-4,7H2,1H3,(H,15,16)/t12-,14-/m0/s1
InChIKeyVWSRTGHJWFWLLY-JSGCOSHPSA-N
XLogP1.10
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone?
The IUPAC name of [(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone (CID 74241037) is [(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone?
The canonical SMILES for [(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone is C[C@]1(O)CCN(C(=O)c2cc(-c3ccsc3)n[nH]2)C[C@@H]1O.
What is the InChIKey of [(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone?
The InChIKey is VWSRTGHJWFWLLY-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-14(20)3-4-17(7-12(14)18)13(19)11-6-10(15-16-11)9-2-5-21-8-9/h2,5-6,8,12,18,20H,3-4,7H2,1H3,(H,15,16)/t12-,14-/m0/s1.
What are the key properties of [(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone?
[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone has a molecular weight of 307.38 g/mol, XLogP of 1.10, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 74241037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).