[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone

C16H25N3O3 — CID 72910733

IUPAC[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone
SMILESC[C@@H]1CN(C(=O)c2ccn(C)n2)CC[C@@]1(O)C1CCOCC1
InChIInChI=1S/C16H25N3O3/c1-12-11-19(15(20)14-3-7-18(2)17-14)8-6-16(12,21)13-4-9-22-10-5-13/h3,7,12-13,21H,4-6,8-11H2,1-2H3/t12-,16+/m1/s1
InChIKeyZFTYKGHCVVELRT-WBMJQRKESA-N
MW307.39 g/mol
LogP1.06
Rot. Bonds2

About [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone

[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone (PubChem CID 72910733) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone
PubChem CID72910733
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone
SMILESC[C@@H]1CN(C(=O)c2ccn(C)n2)CC[C@@]1(O)C1CCOCC1
InChIInChI=1S/C16H25N3O3/c1-12-11-19(15(20)14-3-7-18(2)17-14)8-6-16(12,21)13-4-9-22-10-5-13/h3,7,12-13,21H,4-6,8-11H2,1-2H3/t12-,16+/m1/s1
InChIKeyZFTYKGHCVVELRT-WBMJQRKESA-N
XLogP1.06
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone?
The IUPAC name of [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone (CID 72910733) is [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone is C[C@@H]1CN(C(=O)c2ccn(C)n2)CC[C@@]1(O)C1CCOCC1.
What is the InChIKey of [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone?
The InChIKey is ZFTYKGHCVVELRT-WBMJQRKESA-N. The full InChI is InChI=1S/C16H25N3O3/c1-12-11-19(15(20)14-3-7-18(2)17-14)8-6-16(12,21)13-4-9-22-10-5-13/h3,7,12-13,21H,4-6,8-11H2,1-2H3/t12-,16+/m1/s1.
What are the key properties of [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone?
[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone has a molecular weight of 307.39 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 72910733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).