1-(5-bromo-1-methylpyrazol-4-yl)-2-cyclobutylethanone

C10H13BrN2O — CID 130877669

IUPAC1-(5-bromo-1-methylpyrazol-4-yl)-2-cyclobutylethanone
SMILESCn1ncc(C(=O)CC2CCC2)c1Br
InChIInChI=1S/C10H13BrN2O/c1-13-10(11)8(6-12-13)9(14)5-7-3-2-4-7/h6-7H,2-5H2,1H3
InChIKeyDFLKTCRMKIDFPG-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.56
Rot. Bonds3

About 1-(5-bromo-1-methylpyrazol-4-yl)-2-cyclobutylethanone

1-(5-bromo-1-methylpyrazol-4-yl)-2-cyclobutylethanone (PubChem CID 130877669) has the molecular formula C10H13BrN2O and a molecular weight of 257.13 g/mol. Its IUPAC name is 1-(5-bromo-1-methylpyrazol-4-yl)-2-cyclobutylethanone.

Molecular Properties

Compound Name1-(5-bromo-1-methylpyrazol-4-yl)-2-cyclobutylethanone
PubChem CID130877669
Molecular FormulaC10H13BrN2O
Molecular Weight257.13 g/mol
Exact Mass256.02
IUPAC Name1-(5-bromo-1-methylpyrazol-4-yl)-2-cyclobutylethanone
SMILESCn1ncc(C(=O)CC2CCC2)c1Br
InChIInChI=1S/C10H13BrN2O/c1-13-10(11)8(6-12-13)9(14)5-7-3-2-4-7/h6-7H,2-5H2,1H3
InChIKeyDFLKTCRMKIDFPG-UHFFFAOYSA-N
XLogP2.56
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1-methylpyrazol-4-yl)-2-cyclobutylethanone?
The IUPAC name of 1-(5-bromo-1-methylpyrazol-4-yl)-2-cyclobutylethanone (CID 130877669) is 1-(5-bromo-1-methylpyrazol-4-yl)-2-cyclobutylethanone.
What is the SMILES notation for 1-(5-bromo-1-methylpyrazol-4-yl)-2-cyclobutylethanone?
The canonical SMILES for 1-(5-bromo-1-methylpyrazol-4-yl)-2-cyclobutylethanone is Cn1ncc(C(=O)CC2CCC2)c1Br.
What is the InChIKey of 1-(5-bromo-1-methylpyrazol-4-yl)-2-cyclobutylethanone?
The InChIKey is DFLKTCRMKIDFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O/c1-13-10(11)8(6-12-13)9(14)5-7-3-2-4-7/h6-7H,2-5H2,1H3.
What are the key properties of 1-(5-bromo-1-methylpyrazol-4-yl)-2-cyclobutylethanone?
1-(5-bromo-1-methylpyrazol-4-yl)-2-cyclobutylethanone has a molecular weight of 257.13 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1-methylpyrazol-4-yl)-2-cyclobutylethanone is sourced from PubChem (CID 130877669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).