1-(1-methylpyrazol-3-yl)pentane-1,3,4-trione

C9H10N2O3 — CID 20696795

IUPAC1-(1-methylpyrazol-3-yl)pentane-1,3,4-trione
SMILESCC(=O)C(=O)CC(=O)c1ccn(C)n1
InChIInChI=1S/C9H10N2O3/c1-6(12)8(13)5-9(14)7-3-4-11(2)10-7/h3-4H,5H2,1-2H3
InChIKeyBOEHTAGSQAGXTL-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.15
Rot. Bonds4

About 1-(1-methylpyrazol-3-yl)pentane-1,3,4-trione

1-(1-methylpyrazol-3-yl)pentane-1,3,4-trione (PubChem CID 20696795) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is 1-(1-methylpyrazol-3-yl)pentane-1,3,4-trione.

Molecular Properties

Compound Name1-(1-methylpyrazol-3-yl)pentane-1,3,4-trione
PubChem CID20696795
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Name1-(1-methylpyrazol-3-yl)pentane-1,3,4-trione
SMILESCC(=O)C(=O)CC(=O)c1ccn(C)n1
InChIInChI=1S/C9H10N2O3/c1-6(12)8(13)5-9(14)7-3-4-11(2)10-7/h3-4H,5H2,1-2H3
InChIKeyBOEHTAGSQAGXTL-UHFFFAOYSA-N
XLogP0.15
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-3-yl)pentane-1,3,4-trione?
The IUPAC name of 1-(1-methylpyrazol-3-yl)pentane-1,3,4-trione (CID 20696795) is 1-(1-methylpyrazol-3-yl)pentane-1,3,4-trione.
What is the SMILES notation for 1-(1-methylpyrazol-3-yl)pentane-1,3,4-trione?
The canonical SMILES for 1-(1-methylpyrazol-3-yl)pentane-1,3,4-trione is CC(=O)C(=O)CC(=O)c1ccn(C)n1.
What is the InChIKey of 1-(1-methylpyrazol-3-yl)pentane-1,3,4-trione?
The InChIKey is BOEHTAGSQAGXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3/c1-6(12)8(13)5-9(14)7-3-4-11(2)10-7/h3-4H,5H2,1-2H3.
What are the key properties of 1-(1-methylpyrazol-3-yl)pentane-1,3,4-trione?
1-(1-methylpyrazol-3-yl)pentane-1,3,4-trione has a molecular weight of 194.19 g/mol, XLogP of 0.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-3-yl)pentane-1,3,4-trione is sourced from PubChem (CID 20696795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).