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

C17H26N6O2 — CID 56866204

IUPAC4-ethyl-3-[[1-(2-methyl-3-pyrazol-1-ylpropanoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(CC2CCN(C(=O)C(C)Cn3cccn3)CC2)n[nH]c1=O
InChIInChI=1S/C17H26N6O2/c1-3-23-15(19-20-17(23)25)11-14-5-9-21(10-6-14)16(24)13(2)12-22-8-4-7-18-22/h4,7-8,13-14H,3,5-6,9-12H2,1-2H3,(H,20,25)
InChIKeyWHGPPZNMZPJZFM-UHFFFAOYSA-N
MW346.44 g/mol
LogP0.91
Rot. Bonds6

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

4-ethyl-3-[[1-(2-methyl-3-pyrazol-1-ylpropanoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 56866204) has the molecular formula C17H26N6O2 and a molecular weight of 346.44 g/mol. Its IUPAC name is 4-ethyl-3-[[1-(2-methyl-3-pyrazol-1-ylpropanoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[[1-(2-methyl-3-pyrazol-1-ylpropanoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID56866204
Molecular FormulaC17H26N6O2
Molecular Weight346.44 g/mol
Exact Mass346.21
IUPAC Name4-ethyl-3-[[1-(2-methyl-3-pyrazol-1-ylpropanoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(CC2CCN(C(=O)C(C)Cn3cccn3)CC2)n[nH]c1=O
InChIInChI=1S/C17H26N6O2/c1-3-23-15(19-20-17(23)25)11-14-5-9-21(10-6-14)16(24)13(2)12-22-8-4-7-18-22/h4,7-8,13-14H,3,5-6,9-12H2,1-2H3,(H,20,25)
InChIKeyWHGPPZNMZPJZFM-UHFFFAOYSA-N
XLogP0.91
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[[1-(2-methyl-3-pyrazol-1-ylpropanoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[[1-(2-methyl-3-pyrazol-1-ylpropanoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one (CID 56866204) is 4-ethyl-3-[[1-(2-methyl-3-pyrazol-1-ylpropanoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[[1-(2-methyl-3-pyrazol-1-ylpropanoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[[1-(2-methyl-3-pyrazol-1-ylpropanoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one is CCn1c(CC2CCN(C(=O)C(C)Cn3cccn3)CC2)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[[1-(2-methyl-3-pyrazol-1-ylpropanoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is WHGPPZNMZPJZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O2/c1-3-23-15(19-20-17(23)25)11-14-5-9-21(10-6-14)16(24)13(2)12-22-8-4-7-18-22/h4,7-8,13-14H,3,5-6,9-12H2,1-2H3,(H,20,25).
What are the key properties of 4-ethyl-3-[[1-(2-methyl-3-pyrazol-1-ylpropanoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
4-ethyl-3-[[1-(2-methyl-3-pyrazol-1-ylpropanoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 346.44 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[[1-(2-methyl-3-pyrazol-1-ylpropanoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 56866204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).