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

C17H27N3O4 — CID 70726420

IUPAC3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]propan-1-one
SMILESCC[C@@]1(O)CCN(C(=O)CCn2nc(C)c(C(C)=O)c2C)C[C@H]1O
InChIInChI=1S/C17H27N3O4/c1-5-17(24)7-9-19(10-14(17)22)15(23)6-8-20-12(3)16(13(4)21)11(2)18-20/h14,22,24H,5-10H2,1-4H3/t14-,17-/m1/s1
InChIKeyKJMWFNFQAQHBFB-RHSMWYFYSA-N
MW337.42 g/mol
LogP0.83
Rot. Bonds5

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

3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]propan-1-one (PubChem CID 70726420) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]propan-1-one
PubChem CID70726420
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Name3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]propan-1-one
SMILESCC[C@@]1(O)CCN(C(=O)CCn2nc(C)c(C(C)=O)c2C)C[C@H]1O
InChIInChI=1S/C17H27N3O4/c1-5-17(24)7-9-19(10-14(17)22)15(23)6-8-20-12(3)16(13(4)21)11(2)18-20/h14,22,24H,5-10H2,1-4H3/t14-,17-/m1/s1
InChIKeyKJMWFNFQAQHBFB-RHSMWYFYSA-N
XLogP0.83
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]propan-1-one (CID 70726420) is 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]propan-1-one is CC[C@@]1(O)CCN(C(=O)CCn2nc(C)c(C(C)=O)c2C)C[C@H]1O.
What is the InChIKey of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]propan-1-one?
The InChIKey is KJMWFNFQAQHBFB-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H27N3O4/c1-5-17(24)7-9-19(10-14(17)22)15(23)6-8-20-12(3)16(13(4)21)11(2)18-20/h14,22,24H,5-10H2,1-4H3/t14-,17-/m1/s1.
What are the key properties of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]propan-1-one?
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]propan-1-one has a molecular weight of 337.42 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]propan-1-one is sourced from PubChem (CID 70726420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).