1-(4-methoxyoxan-4-yl)-2-(1-methylpyrazol-3-yl)ethanone

C12H18N2O3 — CID 116748665

IUPAC1-(4-methoxyoxan-4-yl)-2-(1-methylpyrazol-3-yl)ethanone
SMILESCOC1(C(=O)Cc2ccn(C)n2)CCOCC1
InChIInChI=1S/C12H18N2O3/c1-14-6-3-10(13-14)9-11(15)12(16-2)4-7-17-8-5-12/h3,6H,4-5,7-9H2,1-2H3
InChIKeyBHOZYXJJFDKQMJ-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.73
Rot. Bonds4

About 1-(4-methoxyoxan-4-yl)-2-(1-methylpyrazol-3-yl)ethanone

1-(4-methoxyoxan-4-yl)-2-(1-methylpyrazol-3-yl)ethanone (PubChem CID 116748665) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-(4-methoxyoxan-4-yl)-2-(1-methylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-methoxyoxan-4-yl)-2-(1-methylpyrazol-3-yl)ethanone
PubChem CID116748665
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name1-(4-methoxyoxan-4-yl)-2-(1-methylpyrazol-3-yl)ethanone
SMILESCOC1(C(=O)Cc2ccn(C)n2)CCOCC1
InChIInChI=1S/C12H18N2O3/c1-14-6-3-10(13-14)9-11(15)12(16-2)4-7-17-8-5-12/h3,6H,4-5,7-9H2,1-2H3
InChIKeyBHOZYXJJFDKQMJ-UHFFFAOYSA-N
XLogP0.73
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyoxan-4-yl)-2-(1-methylpyrazol-3-yl)ethanone?
The IUPAC name of 1-(4-methoxyoxan-4-yl)-2-(1-methylpyrazol-3-yl)ethanone (CID 116748665) is 1-(4-methoxyoxan-4-yl)-2-(1-methylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(4-methoxyoxan-4-yl)-2-(1-methylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-(4-methoxyoxan-4-yl)-2-(1-methylpyrazol-3-yl)ethanone is COC1(C(=O)Cc2ccn(C)n2)CCOCC1.
What is the InChIKey of 1-(4-methoxyoxan-4-yl)-2-(1-methylpyrazol-3-yl)ethanone?
The InChIKey is BHOZYXJJFDKQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-14-6-3-10(13-14)9-11(15)12(16-2)4-7-17-8-5-12/h3,6H,4-5,7-9H2,1-2H3.
What are the key properties of 1-(4-methoxyoxan-4-yl)-2-(1-methylpyrazol-3-yl)ethanone?
1-(4-methoxyoxan-4-yl)-2-(1-methylpyrazol-3-yl)ethanone has a molecular weight of 238.29 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyoxan-4-yl)-2-(1-methylpyrazol-3-yl)ethanone is sourced from PubChem (CID 116748665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).