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

C18H28N6O2 — CID 56743383

IUPAC4-ethyl-5-[1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCCn1nc(C)c(C(=O)N2CCCC(c3nn(C)c(=O)n3CC)C2)c1C
InChIInChI=1S/C18H28N6O2/c1-6-23-16(20-21(5)18(23)26)14-9-8-10-22(11-14)17(25)15-12(3)19-24(7-2)13(15)4/h14H,6-11H2,1-5H3
InChIKeyBHRRGOHZEMQTGC-UHFFFAOYSA-N
MW360.46 g/mol
LogP1.45
Rot. Bonds4

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

4-ethyl-5-[1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 56743383) has the molecular formula C18H28N6O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 4-ethyl-5-[1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-5-[1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
PubChem CID56743383
Molecular FormulaC18H28N6O2
Molecular Weight360.46 g/mol
Exact Mass360.23
IUPAC Name4-ethyl-5-[1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCCn1nc(C)c(C(=O)N2CCCC(c3nn(C)c(=O)n3CC)C2)c1C
InChIInChI=1S/C18H28N6O2/c1-6-23-16(20-21(5)18(23)26)14-9-8-10-22(11-14)17(25)15-12(3)19-24(7-2)13(15)4/h14H,6-11H2,1-5H3
InChIKeyBHRRGOHZEMQTGC-UHFFFAOYSA-N
XLogP1.45
TPSA77.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-5-[1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one (CID 56743383) is 4-ethyl-5-[1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-5-[1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-5-[1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one is CCn1nc(C)c(C(=O)N2CCCC(c3nn(C)c(=O)n3CC)C2)c1C.
What is the InChIKey of 4-ethyl-5-[1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is BHRRGOHZEMQTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2/c1-6-23-16(20-21(5)18(23)26)14-9-8-10-22(11-14)17(25)15-12(3)19-24(7-2)13(15)4/h14H,6-11H2,1-5H3.
What are the key properties of 4-ethyl-5-[1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one?
4-ethyl-5-[1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 360.46 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 56743383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).