4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]butan-1-one

C16H27N3O3 — CID 70708143

IUPAC4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]butan-1-one
SMILESCC[C@@]1(O)CCN(C(=O)CCCn2nc(C)cc2C)C[C@H]1O
InChIInChI=1S/C16H27N3O3/c1-4-16(22)7-9-18(11-14(16)20)15(21)6-5-8-19-13(3)10-12(2)17-19/h10,14,20,22H,4-9,11H2,1-3H3/t14-,16-/m1/s1
InChIKeyMISBFVDZAAFOBP-GDBMZVCRSA-N
MW309.41 g/mol
LogP1.01
Rot. Bonds5

About 4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]butan-1-one

4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]butan-1-one (PubChem CID 70708143) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]butan-1-one
PubChem CID70708143
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]butan-1-one
SMILESCC[C@@]1(O)CCN(C(=O)CCCn2nc(C)cc2C)C[C@H]1O
InChIInChI=1S/C16H27N3O3/c1-4-16(22)7-9-18(11-14(16)20)15(21)6-5-8-19-13(3)10-12(2)17-19/h10,14,20,22H,4-9,11H2,1-3H3/t14-,16-/m1/s1
InChIKeyMISBFVDZAAFOBP-GDBMZVCRSA-N
XLogP1.01
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]butan-1-one?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]butan-1-one (CID 70708143) is 4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]butan-1-one is CC[C@@]1(O)CCN(C(=O)CCCn2nc(C)cc2C)C[C@H]1O.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]butan-1-one?
The InChIKey is MISBFVDZAAFOBP-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-4-16(22)7-9-18(11-14(16)20)15(21)6-5-8-19-13(3)10-12(2)17-19/h10,14,20,22H,4-9,11H2,1-3H3/t14-,16-/m1/s1.
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]butan-1-one?
4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]butan-1-one has a molecular weight of 309.41 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]butan-1-one is sourced from PubChem (CID 70708143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).