1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclopropyl]ethanone

C13H19BrN2O — CID 106797179

IUPAC1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclopropyl]ethanone
SMILESCCc1nn(CC)c(CC2(C(C)=O)CC2)c1Br
InChIInChI=1S/C13H19BrN2O/c1-4-10-12(14)11(16(5-2)15-10)8-13(6-7-13)9(3)17/h4-8H2,1-3H3
InChIKeyMJVGLUKYCRHEET-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.14
Rot. Bonds5

About 1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclopropyl]ethanone

1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclopropyl]ethanone (PubChem CID 106797179) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclopropyl]ethanone.

Molecular Properties

Compound Name1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclopropyl]ethanone
PubChem CID106797179
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclopropyl]ethanone
SMILESCCc1nn(CC)c(CC2(C(C)=O)CC2)c1Br
InChIInChI=1S/C13H19BrN2O/c1-4-10-12(14)11(16(5-2)15-10)8-13(6-7-13)9(3)17/h4-8H2,1-3H3
InChIKeyMJVGLUKYCRHEET-UHFFFAOYSA-N
XLogP3.14
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1,1-dioxothiolane-3-carboxylic acid
CID 115337855
1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclooctan-1-amine
CID 80603664
1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-3,3-dimethylcyclopentan-1-amine
CID 80692467
N-[[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclopropyl]methyl]propan-2-amine
CID 66024898
1-[1-[(1,3-diethylpyrazol-5-yl)methyl]cyclopropyl]ethanone
CID 106797283
1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cyclopropyl]ethanone
CID 106797116
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylpentan-2-one
CID 116746772
4-bromo-5-[(2-cyclopropylpyrrolidin-2-yl)methyl]-1,3-diethylpyrazole
CID 66466489
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one
CID 79197154
1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrolidin-2-yl]propan-2-one
CID 79547136
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-5,5-dimethylthian-3-ol
CID 79946645
1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-3-propan-2-ylcyclohexan-1-ol
CID 107449696

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclopropyl]ethanone?
The IUPAC name of 1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclopropyl]ethanone (CID 106797179) is 1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclopropyl]ethanone.
What is the SMILES notation for 1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclopropyl]ethanone?
The canonical SMILES for 1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclopropyl]ethanone is CCc1nn(CC)c(CC2(C(C)=O)CC2)c1Br.
What is the InChIKey of 1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclopropyl]ethanone?
The InChIKey is MJVGLUKYCRHEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-4-10-12(14)11(16(5-2)15-10)8-13(6-7-13)9(3)17/h4-8H2,1-3H3.
What are the key properties of 1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclopropyl]ethanone?
1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclopropyl]ethanone has a molecular weight of 299.21 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclopropyl]ethanone is sourced from PubChem (CID 106797179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).