1-(1,3-dimethylpyrazol-4-yl)-5-methoxypentane-1,3-dione

C11H16N2O3 — CID 65197098

IUPAC1-(1,3-dimethylpyrazol-4-yl)-5-methoxypentane-1,3-dione
SMILESCOCCC(=O)CC(=O)c1cn(C)nc1C
InChIInChI=1S/C11H16N2O3/c1-8-10(7-13(2)12-8)11(15)6-9(14)4-5-16-3/h7H,4-6H2,1-3H3
InChIKeyZGVJTHYJCVJLSK-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.91
Rot. Bonds6

About 1-(1,3-dimethylpyrazol-4-yl)-5-methoxypentane-1,3-dione

1-(1,3-dimethylpyrazol-4-yl)-5-methoxypentane-1,3-dione (PubChem CID 65197098) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 1-(1,3-dimethylpyrazol-4-yl)-5-methoxypentane-1,3-dione.

Molecular Properties

Compound Name1-(1,3-dimethylpyrazol-4-yl)-5-methoxypentane-1,3-dione
PubChem CID65197098
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name1-(1,3-dimethylpyrazol-4-yl)-5-methoxypentane-1,3-dione
SMILESCOCCC(=O)CC(=O)c1cn(C)nc1C
InChIInChI=1S/C11H16N2O3/c1-8-10(7-13(2)12-8)11(15)6-9(14)4-5-16-3/h7H,4-6H2,1-3H3
InChIKeyZGVJTHYJCVJLSK-UHFFFAOYSA-N
XLogP0.91
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.91
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)decane-1,3-dione
CID 65197297
N-(2-methoxyethyl)-1,3-dimethylpyrazole-4-carboxamide
CID 19474960
N-(2-methoxyethoxy)-1,3-dimethylpyrazole-4-carboxamide
CID 103728119
methyl 1,3-dimethylpyrazole-4-carboxylate
CID 12654287
4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoic acid
CID 83091303
propyl 4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoate
CID 83091822
1-(1,3-dimethylpyrazol-4-yl)-3-(4-methoxyphenyl)propan-1-one
CID 102802775
N-tert-butyl-1,3-dimethylpyrazole-4-carboxamide
CID 42352825
1-(1,3-dimethylpyrazol-4-yl)-3-(5-methylfuran-2-yl)propane-1,3-dione
CID 102801723
1,3-dimethylpyrazole-4-carboxylic acid;ethane
CID 142969611
N-[3-(2-chloroethoxy)propyl]-1,3-dimethylpyrazole-4-carboxamide
CID 106306554
1-(5-chlorothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione
CID 102801743

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-5-methoxypentane-1,3-dione?
The IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-5-methoxypentane-1,3-dione (CID 65197098) is 1-(1,3-dimethylpyrazol-4-yl)-5-methoxypentane-1,3-dione.
What is the SMILES notation for 1-(1,3-dimethylpyrazol-4-yl)-5-methoxypentane-1,3-dione?
The canonical SMILES for 1-(1,3-dimethylpyrazol-4-yl)-5-methoxypentane-1,3-dione is COCCC(=O)CC(=O)c1cn(C)nc1C.
What is the InChIKey of 1-(1,3-dimethylpyrazol-4-yl)-5-methoxypentane-1,3-dione?
The InChIKey is ZGVJTHYJCVJLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-8-10(7-13(2)12-8)11(15)6-9(14)4-5-16-3/h7H,4-6H2,1-3H3.
What are the key properties of 1-(1,3-dimethylpyrazol-4-yl)-5-methoxypentane-1,3-dione?
1-(1,3-dimethylpyrazol-4-yl)-5-methoxypentane-1,3-dione has a molecular weight of 224.26 g/mol, XLogP of 0.91, 6 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)-5-methoxypentane-1,3-dione is sourced from PubChem (CID 65197098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).