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

C18H28N6O4 — CID 71793162

IUPAC4-ethyl-2-(2-methoxyethyl)-5-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)c3cn(C)nc3OC)CC2)nn(CCOC)c1=O
InChIInChI=1S/C18H28N6O4/c1-5-23-15(19-24(18(23)26)10-11-27-3)13-6-8-22(9-7-13)17(25)14-12-21(2)20-16(14)28-4/h12-13H,5-11H2,1-4H3
InChIKeyQDJRWZAKRUBLBU-UHFFFAOYSA-N
MW392.46 g/mol
LogP0.47
Rot. Bonds7

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

4-ethyl-2-(2-methoxyethyl)-5-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 71793162) has the molecular formula C18H28N6O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-ethyl-2-(2-methoxyethyl)-5-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-(2-methoxyethyl)-5-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID71793162
Molecular FormulaC18H28N6O4
Molecular Weight392.46 g/mol
Exact Mass392.22
IUPAC Name4-ethyl-2-(2-methoxyethyl)-5-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)c3cn(C)nc3OC)CC2)nn(CCOC)c1=O
InChIInChI=1S/C18H28N6O4/c1-5-23-15(19-24(18(23)26)10-11-27-3)13-6-8-22(9-7-13)17(25)14-12-21(2)20-16(14)28-4/h12-13H,5-11H2,1-4H3
InChIKeyQDJRWZAKRUBLBU-UHFFFAOYSA-N
XLogP0.47
TPSA96.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(2-methoxyethyl)-5-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-(2-methoxyethyl)-5-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one (CID 71793162) is 4-ethyl-2-(2-methoxyethyl)-5-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-(2-methoxyethyl)-5-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-(2-methoxyethyl)-5-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one is CCn1c(C2CCN(C(=O)c3cn(C)nc3OC)CC2)nn(CCOC)c1=O.
What is the InChIKey of 4-ethyl-2-(2-methoxyethyl)-5-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is QDJRWZAKRUBLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O4/c1-5-23-15(19-24(18(23)26)10-11-27-3)13-6-8-22(9-7-13)17(25)14-12-21(2)20-16(14)28-4/h12-13H,5-11H2,1-4H3.
What are the key properties of 4-ethyl-2-(2-methoxyethyl)-5-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one?
4-ethyl-2-(2-methoxyethyl)-5-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 392.46 g/mol, XLogP of 0.47, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(2-methoxyethyl)-5-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 71793162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).