(4-bromo-1-ethylpyrazol-5-yl)-(oxan-4-yl)methanone

C11H15BrN2O2 — CID 114640603

IUPAC(4-bromo-1-ethylpyrazol-5-yl)-(oxan-4-yl)methanone
SMILESCCn1ncc(Br)c1C(=O)C1CCOCC1
InChIInChI=1S/C11H15BrN2O2/c1-2-14-10(9(12)7-13-14)11(15)8-3-5-16-6-4-8/h7-8H,2-6H2,1H3
InChIKeyBVRMYUIYCOOWEC-UHFFFAOYSA-N
MW287.16 g/mol
LogP2.27
Rot. Bonds3

About (4-bromo-1-ethylpyrazol-5-yl)-(oxan-4-yl)methanone

(4-bromo-1-ethylpyrazol-5-yl)-(oxan-4-yl)methanone (PubChem CID 114640603) has the molecular formula C11H15BrN2O2 and a molecular weight of 287.16 g/mol. Its IUPAC name is (4-bromo-1-ethylpyrazol-5-yl)-(oxan-4-yl)methanone.

Molecular Properties

Compound Name(4-bromo-1-ethylpyrazol-5-yl)-(oxan-4-yl)methanone
PubChem CID114640603
Molecular FormulaC11H15BrN2O2
Molecular Weight287.16 g/mol
Exact Mass286.03
IUPAC Name(4-bromo-1-ethylpyrazol-5-yl)-(oxan-4-yl)methanone
SMILESCCn1ncc(Br)c1C(=O)C1CCOCC1
InChIInChI=1S/C11H15BrN2O2/c1-2-14-10(9(12)7-13-14)11(15)8-3-5-16-6-4-8/h7-8H,2-6H2,1H3
InChIKeyBVRMYUIYCOOWEC-UHFFFAOYSA-N
XLogP2.27
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-ethylpyrazol-5-yl)-(oxan-4-yl)methanone?
The IUPAC name of (4-bromo-1-ethylpyrazol-5-yl)-(oxan-4-yl)methanone (CID 114640603) is (4-bromo-1-ethylpyrazol-5-yl)-(oxan-4-yl)methanone.
What is the SMILES notation for (4-bromo-1-ethylpyrazol-5-yl)-(oxan-4-yl)methanone?
The canonical SMILES for (4-bromo-1-ethylpyrazol-5-yl)-(oxan-4-yl)methanone is CCn1ncc(Br)c1C(=O)C1CCOCC1.
What is the InChIKey of (4-bromo-1-ethylpyrazol-5-yl)-(oxan-4-yl)methanone?
The InChIKey is BVRMYUIYCOOWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2/c1-2-14-10(9(12)7-13-14)11(15)8-3-5-16-6-4-8/h7-8H,2-6H2,1H3.
What are the key properties of (4-bromo-1-ethylpyrazol-5-yl)-(oxan-4-yl)methanone?
(4-bromo-1-ethylpyrazol-5-yl)-(oxan-4-yl)methanone has a molecular weight of 287.16 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-ethylpyrazol-5-yl)-(oxan-4-yl)methanone is sourced from PubChem (CID 114640603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).