4-ethyl-3-[[1-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one

C17H28N6O2 — CID 56862353

IUPAC4-ethyl-3-[[1-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(CC2CCN(Cc3cn(CCO)nc3C)CC2)n[nH]c1=O
InChIInChI=1S/C17H28N6O2/c1-3-23-16(18-19-17(23)25)10-14-4-6-21(7-5-14)11-15-12-22(8-9-24)20-13(15)2/h12,14,24H,3-11H2,1-2H3,(H,19,25)
InChIKeyZXDCEIAZOPJYCD-UHFFFAOYSA-N
MW348.45 g/mol
LogP0.54
Rot. Bonds7

About 4-ethyl-3-[[1-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one

4-ethyl-3-[[1-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 56862353) has the molecular formula C17H28N6O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 4-ethyl-3-[[1-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[[1-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID56862353
Molecular FormulaC17H28N6O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC Name4-ethyl-3-[[1-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(CC2CCN(Cc3cn(CCO)nc3C)CC2)n[nH]c1=O
InChIInChI=1S/C17H28N6O2/c1-3-23-16(18-19-17(23)25)10-14-4-6-21(7-5-14)11-15-12-22(8-9-24)20-13(15)2/h12,14,24H,3-11H2,1-2H3,(H,19,25)
InChIKeyZXDCEIAZOPJYCD-UHFFFAOYSA-N
XLogP0.54
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

4-ethyl-3-[[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 56864149
4-ethyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 56861483
[1-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 70740164
3-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 56879689
4-ethyl-3-[[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 95147190
4-ethyl-3-[[1-[[5-[(2R)-oxan-2-yl]furan-2-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 95134772
4-ethyl-3-[[1-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 95121451
8-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72916407
ethane;2-(4-ethyl-3-methylpyrazol-1-yl)ethanol
CID 169138415
3-[[1-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 95193107
2-[3-methyl-4-[[3-[(2R)-2-methylpiperidin-1-yl]azetidin-1-yl]methyl]pyrazol-1-yl]ethanol
CID 95388512
4-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72845994

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[[1-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[[1-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one (CID 56862353) is 4-ethyl-3-[[1-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[[1-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[[1-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one is CCn1c(CC2CCN(Cc3cn(CCO)nc3C)CC2)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[[1-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is ZXDCEIAZOPJYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O2/c1-3-23-16(18-19-17(23)25)10-14-4-6-21(7-5-14)11-15-12-22(8-9-24)20-13(15)2/h12,14,24H,3-11H2,1-2H3,(H,19,25).
What are the key properties of 4-ethyl-3-[[1-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
4-ethyl-3-[[1-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 348.45 g/mol, XLogP of 0.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[[1-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 56862353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).