8-acetyl-2-methyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-a][1,2,4]triazin-1-one;ethane

C13H27N3O2 — CID 144912412

IUPAC8-acetyl-2-methyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-a][1,2,4]triazin-1-one;ethane
SMILESCC.CC.CC(=O)C1CCN2CCN(C)C(=O)N12
InChIInChI=1S/C9H15N3O2.2C2H6/c1-7(13)8-3-4-11-6-5-10(2)9(14)12(8)11;2*1-2/h8H,3-6H2,1-2H3;2*1-2H3
InChIKeyOHLBZTFVZPZZTD-UHFFFAOYSA-N
MW257.38 g/mol
LogP1.98
Rot. Bonds1

About 8-acetyl-2-methyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-a][1,2,4]triazin-1-one;ethane

8-acetyl-2-methyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-a][1,2,4]triazin-1-one;ethane (PubChem CID 144912412) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 8-acetyl-2-methyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-a][1,2,4]triazin-1-one;ethane.

Molecular Properties

Compound Name8-acetyl-2-methyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-a][1,2,4]triazin-1-one;ethane
PubChem CID144912412
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Name8-acetyl-2-methyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-a][1,2,4]triazin-1-one;ethane
SMILESCC.CC.CC(=O)C1CCN2CCN(C)C(=O)N12
InChIInChI=1S/C9H15N3O2.2C2H6/c1-7(13)8-3-4-11-6-5-10(2)9(14)12(8)11;2*1-2/h8H,3-6H2,1-2H3;2*1-2H3
InChIKeyOHLBZTFVZPZZTD-UHFFFAOYSA-N
XLogP1.98
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-acetyl-2-methyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-a][1,2,4]triazin-1-one;ethane?
The IUPAC name of 8-acetyl-2-methyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-a][1,2,4]triazin-1-one;ethane (CID 144912412) is 8-acetyl-2-methyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-a][1,2,4]triazin-1-one;ethane.
What is the SMILES notation for 8-acetyl-2-methyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-a][1,2,4]triazin-1-one;ethane?
The canonical SMILES for 8-acetyl-2-methyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-a][1,2,4]triazin-1-one;ethane is CC.CC.CC(=O)C1CCN2CCN(C)C(=O)N12.
What is the InChIKey of 8-acetyl-2-methyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-a][1,2,4]triazin-1-one;ethane?
The InChIKey is OHLBZTFVZPZZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2.2C2H6/c1-7(13)8-3-4-11-6-5-10(2)9(14)12(8)11;2*1-2/h8H,3-6H2,1-2H3;2*1-2H3.
What are the key properties of 8-acetyl-2-methyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-a][1,2,4]triazin-1-one;ethane?
8-acetyl-2-methyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-a][1,2,4]triazin-1-one;ethane has a molecular weight of 257.38 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-2-methyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-a][1,2,4]triazin-1-one;ethane is sourced from PubChem (CID 144912412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).