1-(1,3-dimethylpyrazol-4-yl)-3-(5-methylfuran-2-yl)propane-1,3-dione

C13H14N2O3 — CID 102801723

IUPAC1-(1,3-dimethylpyrazol-4-yl)-3-(5-methylfuran-2-yl)propane-1,3-dione
SMILESCc1ccc(C(=O)CC(=O)c2cn(C)nc2C)o1
InChIInChI=1S/C13H14N2O3/c1-8-4-5-13(18-8)12(17)6-11(16)10-7-15(3)14-9(10)2/h4-5,7H,6H2,1-3H3
InChIKeyDYBZIHKZOAEXEW-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.09
Rot. Bonds4

About 1-(1,3-dimethylpyrazol-4-yl)-3-(5-methylfuran-2-yl)propane-1,3-dione

1-(1,3-dimethylpyrazol-4-yl)-3-(5-methylfuran-2-yl)propane-1,3-dione (PubChem CID 102801723) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-(1,3-dimethylpyrazol-4-yl)-3-(5-methylfuran-2-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(1,3-dimethylpyrazol-4-yl)-3-(5-methylfuran-2-yl)propane-1,3-dione
PubChem CID102801723
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name1-(1,3-dimethylpyrazol-4-yl)-3-(5-methylfuran-2-yl)propane-1,3-dione
SMILESCc1ccc(C(=O)CC(=O)c2cn(C)nc2C)o1
InChIInChI=1S/C13H14N2O3/c1-8-4-5-13(18-8)12(17)6-11(16)10-7-15(3)14-9(10)2/h4-5,7H,6H2,1-3H3
InChIKeyDYBZIHKZOAEXEW-UHFFFAOYSA-N
XLogP2.09
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-dimethylpyrazol-4-yl)-3-(4-methoxyphenyl)propan-1-one
CID 102802775
1-(5-chlorothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione
CID 102801743
2-(4-tert-butylphenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanone
CID 102802701
2-(3,4-dichlorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanone
CID 102802703
1-(4-bromo-2-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione
CID 102801790
1-(5-methylfuran-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103024085
4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoic acid
CID 83091303
1-methyl-3-(5-methylfuran-2-yl)pyrazole-4-carboxylic acid
CID 43141385
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-methylfuran-2-yl)ethanone
CID 114982037
1-(1,3-dimethylpyrazol-4-yl)-5-methoxypentane-1,3-dione
CID 65197098
methyl 1,3-dimethylpyrazole-4-carboxylate
CID 12654287
1-(1,3-dimethylpyrazol-4-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 102802676

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-3-(5-methylfuran-2-yl)propane-1,3-dione?
The IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-3-(5-methylfuran-2-yl)propane-1,3-dione (CID 102801723) is 1-(1,3-dimethylpyrazol-4-yl)-3-(5-methylfuran-2-yl)propane-1,3-dione.
What is the SMILES notation for 1-(1,3-dimethylpyrazol-4-yl)-3-(5-methylfuran-2-yl)propane-1,3-dione?
The canonical SMILES for 1-(1,3-dimethylpyrazol-4-yl)-3-(5-methylfuran-2-yl)propane-1,3-dione is Cc1ccc(C(=O)CC(=O)c2cn(C)nc2C)o1.
What is the InChIKey of 1-(1,3-dimethylpyrazol-4-yl)-3-(5-methylfuran-2-yl)propane-1,3-dione?
The InChIKey is DYBZIHKZOAEXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-8-4-5-13(18-8)12(17)6-11(16)10-7-15(3)14-9(10)2/h4-5,7H,6H2,1-3H3.
What are the key properties of 1-(1,3-dimethylpyrazol-4-yl)-3-(5-methylfuran-2-yl)propane-1,3-dione?
1-(1,3-dimethylpyrazol-4-yl)-3-(5-methylfuran-2-yl)propane-1,3-dione has a molecular weight of 246.27 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylpyrazol-4-yl)-3-(5-methylfuran-2-yl)propane-1,3-dione is sourced from PubChem (CID 102801723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).