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

C18H28N6O2 — CID 56753610

IUPAC4-ethyl-2-methyl-5-[[1-(2-pyrazol-1-ylbutanoyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one
SMILESCCC(C(=O)N1CCC(Cc2nn(C)c(=O)n2CC)CC1)n1cccn1
InChIInChI=1S/C18H28N6O2/c1-4-15(24-10-6-9-19-24)17(25)22-11-7-14(8-12-22)13-16-20-21(3)18(26)23(16)5-2/h6,9-10,14-15H,4-5,7-8,11-13H2,1-3H3
InChIKeyOTAWHZHFQVVGOG-UHFFFAOYSA-N
MW360.46 g/mol
LogP1.23
Rot. Bonds6

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

4-ethyl-2-methyl-5-[[1-(2-pyrazol-1-ylbutanoyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 56753610) has the molecular formula C18H28N6O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 4-ethyl-2-methyl-5-[[1-(2-pyrazol-1-ylbutanoyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-methyl-5-[[1-(2-pyrazol-1-ylbutanoyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one
PubChem CID56753610
Molecular FormulaC18H28N6O2
Molecular Weight360.46 g/mol
Exact Mass360.23
IUPAC Name4-ethyl-2-methyl-5-[[1-(2-pyrazol-1-ylbutanoyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one
SMILESCCC(C(=O)N1CCC(Cc2nn(C)c(=O)n2CC)CC1)n1cccn1
InChIInChI=1S/C18H28N6O2/c1-4-15(24-10-6-9-19-24)17(25)22-11-7-14(8-12-22)13-16-20-21(3)18(26)23(16)5-2/h6,9-10,14-15H,4-5,7-8,11-13H2,1-3H3
InChIKeyOTAWHZHFQVVGOG-UHFFFAOYSA-N
XLogP1.23
TPSA77.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-5-[[1-(2-pyrazol-1-ylbutanoyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-methyl-5-[[1-(2-pyrazol-1-ylbutanoyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one (CID 56753610) is 4-ethyl-2-methyl-5-[[1-(2-pyrazol-1-ylbutanoyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-methyl-5-[[1-(2-pyrazol-1-ylbutanoyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-methyl-5-[[1-(2-pyrazol-1-ylbutanoyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one is CCC(C(=O)N1CCC(Cc2nn(C)c(=O)n2CC)CC1)n1cccn1.
What is the InChIKey of 4-ethyl-2-methyl-5-[[1-(2-pyrazol-1-ylbutanoyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is OTAWHZHFQVVGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2/c1-4-15(24-10-6-9-19-24)17(25)22-11-7-14(8-12-22)13-16-20-21(3)18(26)23(16)5-2/h6,9-10,14-15H,4-5,7-8,11-13H2,1-3H3.
What are the key properties of 4-ethyl-2-methyl-5-[[1-(2-pyrazol-1-ylbutanoyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one?
4-ethyl-2-methyl-5-[[1-(2-pyrazol-1-ylbutanoyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 360.46 g/mol, XLogP of 1.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-5-[[1-(2-pyrazol-1-ylbutanoyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 56753610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).