1-(1,3,5-trimethylpyrazol-4-yl)butane-1,3-dione

C10H14N2O2 — CID 781105

IUPAC1-(1,3,5-trimethylpyrazol-4-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C10H14N2O2/c1-6(13)5-9(14)10-7(2)11-12(4)8(10)3/h5H2,1-4H3
InChIKeyQQQGMBZQSFQXOD-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.20
Rot. Bonds3

About 1-(1,3,5-trimethylpyrazol-4-yl)butane-1,3-dione

1-(1,3,5-trimethylpyrazol-4-yl)butane-1,3-dione (PubChem CID 781105) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 1-(1,3,5-trimethylpyrazol-4-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(1,3,5-trimethylpyrazol-4-yl)butane-1,3-dione
PubChem CID781105
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name1-(1,3,5-trimethylpyrazol-4-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C10H14N2O2/c1-6(13)5-9(14)10-7(2)11-12(4)8(10)3/h5H2,1-4H3
InChIKeyQQQGMBZQSFQXOD-UHFFFAOYSA-N
XLogP1.20
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3,5-trimethylpyrazol-4-yl)butane-1,3-dione?
The IUPAC name of 1-(1,3,5-trimethylpyrazol-4-yl)butane-1,3-dione (CID 781105) is 1-(1,3,5-trimethylpyrazol-4-yl)butane-1,3-dione.
What is the SMILES notation for 1-(1,3,5-trimethylpyrazol-4-yl)butane-1,3-dione?
The canonical SMILES for 1-(1,3,5-trimethylpyrazol-4-yl)butane-1,3-dione is CC(=O)CC(=O)c1c(C)nn(C)c1C.
What is the InChIKey of 1-(1,3,5-trimethylpyrazol-4-yl)butane-1,3-dione?
The InChIKey is QQQGMBZQSFQXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-6(13)5-9(14)10-7(2)11-12(4)8(10)3/h5H2,1-4H3.
What are the key properties of 1-(1,3,5-trimethylpyrazol-4-yl)butane-1,3-dione?
1-(1,3,5-trimethylpyrazol-4-yl)butane-1,3-dione has a molecular weight of 194.23 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,5-trimethylpyrazol-4-yl)butane-1,3-dione is sourced from PubChem (CID 781105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).