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

C15H22N6O2 — CID 56875666

IUPAC4-ethyl-3-[[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(CC2CCN(C(=O)c3ccnn3C)CC2)n[nH]c1=O
InChIInChI=1S/C15H22N6O2/c1-3-21-13(17-18-15(21)23)10-11-5-8-20(9-6-11)14(22)12-4-7-16-19(12)2/h4,7,11H,3,5-6,8-10H2,1-2H3,(H,18,23)
InChIKeyGAQYGFGOZIIOMS-UHFFFAOYSA-N
MW318.38 g/mol
LogP0.42
Rot. Bonds4

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

4-ethyl-3-[[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 56875666) has the molecular formula C15H22N6O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 4-ethyl-3-[[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID56875666
Molecular FormulaC15H22N6O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC Name4-ethyl-3-[[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(CC2CCN(C(=O)c3ccnn3C)CC2)n[nH]c1=O
InChIInChI=1S/C15H22N6O2/c1-3-21-13(17-18-15(21)23)10-11-5-8-20(9-6-11)14(22)12-4-7-16-19(12)2/h4,7,11H,3,5-6,8-10H2,1-2H3,(H,18,23)
InChIKeyGAQYGFGOZIIOMS-UHFFFAOYSA-N
XLogP0.42
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.42
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-methylpyrazole-3-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one (CID 56875666) is 4-ethyl-3-[[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one is CCn1c(CC2CCN(C(=O)c3ccnn3C)CC2)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is GAQYGFGOZIIOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O2/c1-3-21-13(17-18-15(21)23)10-11-5-8-20(9-6-11)14(22)12-4-7-16-19(12)2/h4,7,11H,3,5-6,8-10H2,1-2H3,(H,18,23).
What are the key properties of 4-ethyl-3-[[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
4-ethyl-3-[[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 318.38 g/mol, XLogP of 0.42, 4 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-methylpyrazole-3-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 56875666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).