3-amino-1-(4-bromo-1-ethylpyrazol-5-yl)propan-1-one

C8H12BrN3O — CID 114668211

IUPAC3-amino-1-(4-bromo-1-ethylpyrazol-5-yl)propan-1-one
SMILESCCn1ncc(Br)c1C(=O)CCN
InChIInChI=1S/C8H12BrN3O/c1-2-12-8(6(9)5-11-12)7(13)3-4-10/h5H,2-4,10H2,1H3
InChIKeyNGLKPORQCVIUGI-UHFFFAOYSA-N
MW246.11 g/mol
LogP1.20
Rot. Bonds4

About 3-amino-1-(4-bromo-1-ethylpyrazol-5-yl)propan-1-one

3-amino-1-(4-bromo-1-ethylpyrazol-5-yl)propan-1-one (PubChem CID 114668211) has the molecular formula C8H12BrN3O and a molecular weight of 246.11 g/mol. Its IUPAC name is 3-amino-1-(4-bromo-1-ethylpyrazol-5-yl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(4-bromo-1-ethylpyrazol-5-yl)propan-1-one
PubChem CID114668211
Molecular FormulaC8H12BrN3O
Molecular Weight246.11 g/mol
Exact Mass245.02
IUPAC Name3-amino-1-(4-bromo-1-ethylpyrazol-5-yl)propan-1-one
SMILESCCn1ncc(Br)c1C(=O)CCN
InChIInChI=1S/C8H12BrN3O/c1-2-12-8(6(9)5-11-12)7(13)3-4-10/h5H,2-4,10H2,1H3
InChIKeyNGLKPORQCVIUGI-UHFFFAOYSA-N
XLogP1.20
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.11
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1-ethylpyrazol-5-yl)-4-methoxybutan-1-one
CID 114640394
3-amino-1-(4-bromo-1-ethylpyrazol-5-yl)-3-methylbutan-1-one
CID 114669734
1-(4-bromo-1-ethylpyrazol-5-yl)-2-methoxyethanone
CID 114639502
1-(4-bromo-1-ethylpyrazol-5-yl)-3-cyclohexylpropan-1-one
CID 115803375
7-amino-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]heptan-1-one
CID 114668255
6-amino-1-(4-bromo-1-propylpyrazol-5-yl)-4-methylhexan-1-one
CID 114669755
(4-bromo-1-ethylpyrazol-5-yl)-pyrimidin-2-ylmethanone
CID 114639327
1-(4-bromo-1-ethylpyrazol-5-yl)-2-(1,3-dioxolan-2-yl)ethanone
CID 103543833
1-(4-bromo-1-ethylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-one
CID 103023528
3-amino-1-(4-bromo-1-ethylpyrazol-5-yl)-2-methylbutan-1-one
CID 114671231
1-(4-bromo-1-ethylpyrazol-5-yl)-2-(4-chlorophenoxy)ethanone
CID 105130160
[4-(aminomethyl)phenyl]-(4-bromo-1-ethylpyrazol-5-yl)methanone
CID 114668071

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-bromo-1-ethylpyrazol-5-yl)propan-1-one?
The IUPAC name of 3-amino-1-(4-bromo-1-ethylpyrazol-5-yl)propan-1-one (CID 114668211) is 3-amino-1-(4-bromo-1-ethylpyrazol-5-yl)propan-1-one.
What is the SMILES notation for 3-amino-1-(4-bromo-1-ethylpyrazol-5-yl)propan-1-one?
The canonical SMILES for 3-amino-1-(4-bromo-1-ethylpyrazol-5-yl)propan-1-one is CCn1ncc(Br)c1C(=O)CCN.
What is the InChIKey of 3-amino-1-(4-bromo-1-ethylpyrazol-5-yl)propan-1-one?
The InChIKey is NGLKPORQCVIUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O/c1-2-12-8(6(9)5-11-12)7(13)3-4-10/h5H,2-4,10H2,1H3.
What are the key properties of 3-amino-1-(4-bromo-1-ethylpyrazol-5-yl)propan-1-one?
3-amino-1-(4-bromo-1-ethylpyrazol-5-yl)propan-1-one has a molecular weight of 246.11 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-bromo-1-ethylpyrazol-5-yl)propan-1-one is sourced from PubChem (CID 114668211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).