[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone

C11H16IN3O2 — CID 126838407

IUPAC[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone
SMILESC[C@@H]1C[C@H](O)CN(C(=O)c2nn(C)cc2I)C1
InChIInChI=1S/C11H16IN3O2/c1-7-3-8(16)5-15(4-7)11(17)10-9(12)6-14(2)13-10/h6-8,16H,3-5H2,1-2H3/t7-,8+/m1/s1
InChIKeyFUMUSTOMENVEEY-SFYZADRCSA-N
MW349.17 g/mol
LogP0.87
Rot. Bonds1

About [(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone

[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone (PubChem CID 126838407) has the molecular formula C11H16IN3O2 and a molecular weight of 349.17 g/mol. Its IUPAC name is [(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone
PubChem CID126838407
Molecular FormulaC11H16IN3O2
Molecular Weight349.17 g/mol
Exact Mass349.03
IUPAC Name[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone
SMILESC[C@@H]1C[C@H](O)CN(C(=O)c2nn(C)cc2I)C1
InChIInChI=1S/C11H16IN3O2/c1-7-3-8(16)5-15(4-7)11(17)10-9(12)6-14(2)13-10/h6-8,16H,3-5H2,1-2H3/t7-,8+/m1/s1
InChIKeyFUMUSTOMENVEEY-SFYZADRCSA-N
XLogP0.87
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone?
The IUPAC name of [(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone (CID 126838407) is [(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone is C[C@@H]1C[C@H](O)CN(C(=O)c2nn(C)cc2I)C1.
What is the InChIKey of [(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone?
The InChIKey is FUMUSTOMENVEEY-SFYZADRCSA-N. The full InChI is InChI=1S/C11H16IN3O2/c1-7-3-8(16)5-15(4-7)11(17)10-9(12)6-14(2)13-10/h6-8,16H,3-5H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of [(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone?
[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone has a molecular weight of 349.17 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 126838407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).