3-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pentan-1-one

C11H18BrN3O2 — CID 114671089

IUPAC3-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pentan-1-one
SMILESCCC(N)CC(=O)c1c(Br)cnn1CCOC
InChIInChI=1S/C11H18BrN3O2/c1-3-8(13)6-10(16)11-9(12)7-14-15(11)4-5-17-2/h7-8H,3-6,13H2,1-2H3
InChIKeyJYLLFSHZZMTNSV-UHFFFAOYSA-N
MW304.19 g/mol
LogP1.60
Rot. Bonds7

About 3-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pentan-1-one

3-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pentan-1-one (PubChem CID 114671089) has the molecular formula C11H18BrN3O2 and a molecular weight of 304.19 g/mol. Its IUPAC name is 3-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pentan-1-one.

Molecular Properties

Compound Name3-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pentan-1-one
PubChem CID114671089
Molecular FormulaC11H18BrN3O2
Molecular Weight304.19 g/mol
Exact Mass303.06
IUPAC Name3-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pentan-1-one
SMILESCCC(N)CC(=O)c1c(Br)cnn1CCOC
InChIInChI=1S/C11H18BrN3O2/c1-3-8(13)6-10(16)11-9(12)7-14-15(11)4-5-17-2/h7-8H,3-6,13H2,1-2H3
InChIKeyJYLLFSHZZMTNSV-UHFFFAOYSA-N
XLogP1.60
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]butan-1-one
CID 114668511
3-amino-1-(4-bromo-1-propylpyrazol-5-yl)pentan-1-one
CID 114671080
2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]propan-1-one
CID 114668272
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,5,5-trimethylhexan-1-one
CID 115805963
2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pentan-1-one
CID 114668433
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylpropan-1-one
CID 114639308
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(propylamino)ethanone
CID 114668870
2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpropan-1-one
CID 114668734
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylbutan-1-one
CID 115806154
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-phenylethanone
CID 114638945
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2-bromophenyl)ethanone
CID 114639902
2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pent-4-en-1-one
CID 114670989

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pentan-1-one?
The IUPAC name of 3-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pentan-1-one (CID 114671089) is 3-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pentan-1-one.
What is the SMILES notation for 3-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pentan-1-one?
The canonical SMILES for 3-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pentan-1-one is CCC(N)CC(=O)c1c(Br)cnn1CCOC.
What is the InChIKey of 3-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pentan-1-one?
The InChIKey is JYLLFSHZZMTNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O2/c1-3-8(13)6-10(16)11-9(12)7-14-15(11)4-5-17-2/h7-8H,3-6,13H2,1-2H3.
What are the key properties of 3-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pentan-1-one?
3-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pentan-1-one has a molecular weight of 304.19 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pentan-1-one is sourced from PubChem (CID 114671089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).