1-[(3S,4S)-3-ethyl-4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]piperidin-1-yl]propan-1-one

C18H32N4O2 — CID 97097280

IUPAC1-[(3S,4S)-3-ethyl-4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](NCc2c(C)nn(CCO)c2C)[C@@H](CC)C1
InChIInChI=1S/C18H32N4O2/c1-5-15-12-21(18(24)6-2)8-7-17(15)19-11-16-13(3)20-22(9-10-23)14(16)4/h15,17,19,23H,5-12H2,1-4H3/t15-,17-/m0/s1
InChIKeyHQVTZKSSWATQRA-RDJZCZTQSA-N
MW336.48 g/mol
LogP1.62
Rot. Bonds7

About 1-[(3S,4S)-3-ethyl-4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]piperidin-1-yl]propan-1-one

1-[(3S,4S)-3-ethyl-4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]piperidin-1-yl]propan-1-one (PubChem CID 97097280) has the molecular formula C18H32N4O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-[(3S,4S)-3-ethyl-4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-3-ethyl-4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]piperidin-1-yl]propan-1-one
PubChem CID97097280
Molecular FormulaC18H32N4O2
Molecular Weight336.48 g/mol
Exact Mass336.25
IUPAC Name1-[(3S,4S)-3-ethyl-4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](NCc2c(C)nn(CCO)c2C)[C@@H](CC)C1
InChIInChI=1S/C18H32N4O2/c1-5-15-12-21(18(24)6-2)8-7-17(15)19-11-16-13(3)20-22(9-10-23)14(16)4/h15,17,19,23H,5-12H2,1-4H3/t15-,17-/m0/s1
InChIKeyHQVTZKSSWATQRA-RDJZCZTQSA-N
XLogP1.62
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-ethyl-4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S,4S)-3-ethyl-4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]piperidin-1-yl]propan-1-one (CID 97097280) is 1-[(3S,4S)-3-ethyl-4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S,4S)-3-ethyl-4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S,4S)-3-ethyl-4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]piperidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](NCc2c(C)nn(CCO)c2C)[C@@H](CC)C1.
What is the InChIKey of 1-[(3S,4S)-3-ethyl-4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]piperidin-1-yl]propan-1-one?
The InChIKey is HQVTZKSSWATQRA-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H32N4O2/c1-5-15-12-21(18(24)6-2)8-7-17(15)19-11-16-13(3)20-22(9-10-23)14(16)4/h15,17,19,23H,5-12H2,1-4H3/t15-,17-/m0/s1.
What are the key properties of 1-[(3S,4S)-3-ethyl-4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]piperidin-1-yl]propan-1-one?
1-[(3S,4S)-3-ethyl-4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]piperidin-1-yl]propan-1-one has a molecular weight of 336.48 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-ethyl-4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 97097280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).