1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxyhexan-2-one

C13H21BrN2O2 — CID 116708278

IUPAC1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxyhexan-2-one
SMILESCCCC(OC)C(=O)Cc1c(Br)c(C)nn1CC
InChIInChI=1S/C13H21BrN2O2/c1-5-7-12(18-4)11(17)8-10-13(14)9(3)15-16(10)6-2/h12H,5-8H2,1-4H3
InChIKeyVXUKLDOQNZAICV-UHFFFAOYSA-N
MW317.23 g/mol
LogP2.90
Rot. Bonds7

About 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxyhexan-2-one

1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxyhexan-2-one (PubChem CID 116708278) has the molecular formula C13H21BrN2O2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxyhexan-2-one.

Molecular Properties

Compound Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxyhexan-2-one
PubChem CID116708278
Molecular FormulaC13H21BrN2O2
Molecular Weight317.23 g/mol
Exact Mass316.08
IUPAC Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxyhexan-2-one
SMILESCCCC(OC)C(=O)Cc1c(Br)c(C)nn1CC
InChIInChI=1S/C13H21BrN2O2/c1-5-7-12(18-4)11(17)8-10-13(14)9(3)15-16(10)6-2/h12H,5-8H2,1-4H3
InChIKeyVXUKLDOQNZAICV-UHFFFAOYSA-N
XLogP2.90
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(ethylamino)propan-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxyhexan-2-one?
The IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxyhexan-2-one (CID 116708278) is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxyhexan-2-one.
What is the SMILES notation for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxyhexan-2-one?
The canonical SMILES for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxyhexan-2-one is CCCC(OC)C(=O)Cc1c(Br)c(C)nn1CC.
What is the InChIKey of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxyhexan-2-one?
The InChIKey is VXUKLDOQNZAICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2/c1-5-7-12(18-4)11(17)8-10-13(14)9(3)15-16(10)6-2/h12H,5-8H2,1-4H3.
What are the key properties of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxyhexan-2-one?
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxyhexan-2-one has a molecular weight of 317.23 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxyhexan-2-one is sourced from PubChem (CID 116708278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).