1-(4-bromo-1-ethylpyrazol-3-yl)ethanone

C7H9BrN2O — CID 7017424

IUPAC1-(4-bromo-1-ethylpyrazol-3-yl)ethanone
SMILESCCn1cc(Br)c(C(C)=O)n1
InChIInChI=1S/C7H9BrN2O/c1-3-10-4-6(8)7(9-10)5(2)11/h4H,3H2,1-2H3
InChIKeyNIHSNRPCAWRVHZ-UHFFFAOYSA-N
MW217.07 g/mol
LogP1.87
Rot. Bonds2

About 1-(4-bromo-1-ethylpyrazol-3-yl)ethanone

1-(4-bromo-1-ethylpyrazol-3-yl)ethanone (PubChem CID 7017424) has the molecular formula C7H9BrN2O and a molecular weight of 217.07 g/mol. Its IUPAC name is 1-(4-bromo-1-ethylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromo-1-ethylpyrazol-3-yl)ethanone
PubChem CID7017424
Molecular FormulaC7H9BrN2O
Molecular Weight217.07 g/mol
Exact Mass215.99
IUPAC Name1-(4-bromo-1-ethylpyrazol-3-yl)ethanone
SMILESCCn1cc(Br)c(C(C)=O)n1
InChIInChI=1S/C7H9BrN2O/c1-3-10-4-6(8)7(9-10)5(2)11/h4H,3H2,1-2H3
InChIKeyNIHSNRPCAWRVHZ-UHFFFAOYSA-N
XLogP1.87
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.07
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethylpyrazol-3-yl)ethanone?
The IUPAC name of 1-(4-bromo-1-ethylpyrazol-3-yl)ethanone (CID 7017424) is 1-(4-bromo-1-ethylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(4-bromo-1-ethylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-(4-bromo-1-ethylpyrazol-3-yl)ethanone is CCn1cc(Br)c(C(C)=O)n1.
What is the InChIKey of 1-(4-bromo-1-ethylpyrazol-3-yl)ethanone?
The InChIKey is NIHSNRPCAWRVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O/c1-3-10-4-6(8)7(9-10)5(2)11/h4H,3H2,1-2H3.
What are the key properties of 1-(4-bromo-1-ethylpyrazol-3-yl)ethanone?
1-(4-bromo-1-ethylpyrazol-3-yl)ethanone has a molecular weight of 217.07 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-ethylpyrazol-3-yl)ethanone is sourced from PubChem (CID 7017424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).