1,2,5-triethylpyrazol-3-one

C9H16N2O — CID 54214346

IUPAC1,2,5-triethylpyrazol-3-one
SMILESCCc1cc(=O)n(CC)n1CC
InChIInChI=1S/C9H16N2O/c1-4-8-7-9(12)11(6-3)10(8)5-2/h7H,4-6H2,1-3H3
InChIKeyPYCIAODCJUDEEL-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.25
Rot. Bonds3

About 1,2,5-triethylpyrazol-3-one

1,2,5-triethylpyrazol-3-one (PubChem CID 54214346) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 1,2,5-triethylpyrazol-3-one.

Molecular Properties

Compound Name1,2,5-triethylpyrazol-3-one
PubChem CID54214346
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name1,2,5-triethylpyrazol-3-one
SMILESCCc1cc(=O)n(CC)n1CC
InChIInChI=1S/C9H16N2O/c1-4-8-7-9(12)11(6-3)10(8)5-2/h7H,4-6H2,1-3H3
InChIKeyPYCIAODCJUDEEL-UHFFFAOYSA-N
XLogP1.25
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,5-triethylpyrazol-3-one?
The IUPAC name of 1,2,5-triethylpyrazol-3-one (CID 54214346) is 1,2,5-triethylpyrazol-3-one.
What is the SMILES notation for 1,2,5-triethylpyrazol-3-one?
The canonical SMILES for 1,2,5-triethylpyrazol-3-one is CCc1cc(=O)n(CC)n1CC.
What is the InChIKey of 1,2,5-triethylpyrazol-3-one?
The InChIKey is PYCIAODCJUDEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-4-8-7-9(12)11(6-3)10(8)5-2/h7H,4-6H2,1-3H3.
What are the key properties of 1,2,5-triethylpyrazol-3-one?
1,2,5-triethylpyrazol-3-one has a molecular weight of 168.24 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-triethylpyrazol-3-one is sourced from PubChem (CID 54214346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).