2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone

C15H25N3O3 — CID 56899505

IUPAC2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESCCc1c(C)nn(CC(=O)N2CC[C@H](CO)[C@H](O)C2)c1C
InChIInChI=1S/C15H25N3O3/c1-4-13-10(2)16-18(11(13)3)8-15(21)17-6-5-12(9-19)14(20)7-17/h12,14,19-20H,4-9H2,1-3H3/t12-,14-/m1/s1
InChIKeyOGEHDOCGLWQNNE-TZMCWYRMSA-N
MW295.38 g/mol
LogP0.26
Rot. Bonds4

About 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone

2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone (PubChem CID 56899505) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
PubChem CID56899505
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESCCc1c(C)nn(CC(=O)N2CC[C@H](CO)[C@H](O)C2)c1C
InChIInChI=1S/C15H25N3O3/c1-4-13-10(2)16-18(11(13)3)8-15(21)17-6-5-12(9-19)14(20)7-17/h12,14,19-20H,4-9H2,1-3H3/t12-,14-/m1/s1
InChIKeyOGEHDOCGLWQNNE-TZMCWYRMSA-N
XLogP0.26
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone (CID 56899505) is 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone is CCc1c(C)nn(CC(=O)N2CC[C@H](CO)[C@H](O)C2)c1C.
What is the InChIKey of 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone?
The InChIKey is OGEHDOCGLWQNNE-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-4-13-10(2)16-18(11(13)3)8-15(21)17-6-5-12(9-19)14(20)7-17/h12,14,19-20H,4-9H2,1-3H3/t12-,14-/m1/s1.
What are the key properties of 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone?
2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone has a molecular weight of 295.38 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 56899505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).