1-(1,4-dioxan-2-yl)-3-(2-methylpyrazol-3-yl)propan-1-one

C11H16N2O3 — CID 103024242

IUPAC1-(1,4-dioxan-2-yl)-3-(2-methylpyrazol-3-yl)propan-1-one
SMILESCn1nccc1CCC(=O)C1COCCO1
InChIInChI=1S/C11H16N2O3/c1-13-9(4-5-12-13)2-3-10(14)11-8-15-6-7-16-11/h4-5,11H,2-3,6-8H2,1H3
InChIKeyWIYIAYQAIDACNR-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.34
Rot. Bonds4

About 1-(1,4-dioxan-2-yl)-3-(2-methylpyrazol-3-yl)propan-1-one

1-(1,4-dioxan-2-yl)-3-(2-methylpyrazol-3-yl)propan-1-one (PubChem CID 103024242) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-yl)-3-(2-methylpyrazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(1,4-dioxan-2-yl)-3-(2-methylpyrazol-3-yl)propan-1-one
PubChem CID103024242
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name1-(1,4-dioxan-2-yl)-3-(2-methylpyrazol-3-yl)propan-1-one
SMILESCn1nccc1CCC(=O)C1COCCO1
InChIInChI=1S/C11H16N2O3/c1-13-9(4-5-12-13)2-3-10(14)11-8-15-6-7-16-11/h4-5,11H,2-3,6-8H2,1H3
InChIKeyWIYIAYQAIDACNR-UHFFFAOYSA-N
XLogP0.34
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-(2-methylpyrazol-3-yl)butanoate
CID 102523556
1-(2-Methylpyrazol-3-yl)-5-(oxolan-2-yl)pentan-3-one
CID 103024267
1-Ethoxy-5-(2-methylpyrazol-3-yl)pentan-3-one
CID 103024277
6-Ethoxy-1-(2-methylpyrazol-3-yl)hexan-3-one
CID 103024279
6-Methoxy-1-(2-methylpyrazol-3-yl)heptan-3-one
CID 103024290
4-(2-Methylpyrazol-3-yl)-1-propan-2-yloxybutan-2-one
CID 103024316
3-(2-Methylpyrazol-3-yl)-1-(2,4,5-trimethyloxolan-3-yl)propan-1-one
CID 103024318
6-Methoxy-5-methyl-1-(2-methylpyrazol-3-yl)hexan-3-one
CID 103024323
1-(2-Methylpyrazol-3-yl)-5-propoxypentan-3-one
CID 103024372
5-Methoxy-5-methyl-1-(2-methylpyrazol-3-yl)hexan-3-one
CID 103024377
1-(1,4-Dioxan-2-yl)-3-(2-methylpyrazol-3-yl)propan-1-amine
CID 103030583
1-(2-Methylpyrazol-3-yl)-5-(2,2,2-trifluoroethoxy)pentan-3-one
CID 103146917

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-yl)-3-(2-methylpyrazol-3-yl)propan-1-one?
The IUPAC name of 1-(1,4-dioxan-2-yl)-3-(2-methylpyrazol-3-yl)propan-1-one (CID 103024242) is 1-(1,4-dioxan-2-yl)-3-(2-methylpyrazol-3-yl)propan-1-one.
What is the SMILES notation for 1-(1,4-dioxan-2-yl)-3-(2-methylpyrazol-3-yl)propan-1-one?
The canonical SMILES for 1-(1,4-dioxan-2-yl)-3-(2-methylpyrazol-3-yl)propan-1-one is Cn1nccc1CCC(=O)C1COCCO1.
What is the InChIKey of 1-(1,4-dioxan-2-yl)-3-(2-methylpyrazol-3-yl)propan-1-one?
The InChIKey is WIYIAYQAIDACNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-13-9(4-5-12-13)2-3-10(14)11-8-15-6-7-16-11/h4-5,11H,2-3,6-8H2,1H3.
What are the key properties of 1-(1,4-dioxan-2-yl)-3-(2-methylpyrazol-3-yl)propan-1-one?
1-(1,4-dioxan-2-yl)-3-(2-methylpyrazol-3-yl)propan-1-one has a molecular weight of 224.26 g/mol, XLogP of 0.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-yl)-3-(2-methylpyrazol-3-yl)propan-1-one is sourced from PubChem (CID 103024242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).