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

C18H28N6O2 — CID 56861440

IUPAC4-ethyl-3-[[1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(CC2CCN(C(=O)c3cc(C(C)C)nn3C)CC2)n[nH]c1=O
InChIInChI=1S/C18H28N6O2/c1-5-24-16(19-20-18(24)26)10-13-6-8-23(9-7-13)17(25)15-11-14(12(2)3)21-22(15)4/h11-13H,5-10H2,1-4H3,(H,20,26)
InChIKeyCPILREXLNLCITG-UHFFFAOYSA-N
MW360.46 g/mol
LogP1.54
Rot. Bonds5

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

4-ethyl-3-[[1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 56861440) has the molecular formula C18H28N6O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 4-ethyl-3-[[1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[[1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID56861440
Molecular FormulaC18H28N6O2
Molecular Weight360.46 g/mol
Exact Mass360.23
IUPAC Name4-ethyl-3-[[1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(CC2CCN(C(=O)c3cc(C(C)C)nn3C)CC2)n[nH]c1=O
InChIInChI=1S/C18H28N6O2/c1-5-24-16(19-20-18(24)26)10-13-6-8-23(9-7-13)17(25)15-11-14(12(2)3)21-22(15)4/h11-13H,5-10H2,1-4H3,(H,20,26)
InChIKeyCPILREXLNLCITG-UHFFFAOYSA-N
XLogP1.54
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.54
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-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[[1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one (CID 56861440) is 4-ethyl-3-[[1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[[1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[[1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one is CCn1c(CC2CCN(C(=O)c3cc(C(C)C)nn3C)CC2)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[[1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is CPILREXLNLCITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2/c1-5-24-16(19-20-18(24)26)10-13-6-8-23(9-7-13)17(25)15-11-14(12(2)3)21-22(15)4/h11-13H,5-10H2,1-4H3,(H,20,26).
What are the key properties of 4-ethyl-3-[[1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
4-ethyl-3-[[1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 360.46 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[[1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 56861440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).