6-amino-1-(4-bromo-1-propylpyrazol-5-yl)-4-methylhexan-1-one

C13H22BrN3O — CID 114669755

IUPAC6-amino-1-(4-bromo-1-propylpyrazol-5-yl)-4-methylhexan-1-one
SMILESCCCn1ncc(Br)c1C(=O)CCC(C)CCN
InChIInChI=1S/C13H22BrN3O/c1-3-8-17-13(11(14)9-16-17)12(18)5-4-10(2)6-7-15/h9-10H,3-8,15H2,1-2H3
InChIKeyMVWBLLNQLJYOAR-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.00
Rot. Bonds8

About 6-amino-1-(4-bromo-1-propylpyrazol-5-yl)-4-methylhexan-1-one

6-amino-1-(4-bromo-1-propylpyrazol-5-yl)-4-methylhexan-1-one (PubChem CID 114669755) has the molecular formula C13H22BrN3O and a molecular weight of 316.24 g/mol. Its IUPAC name is 6-amino-1-(4-bromo-1-propylpyrazol-5-yl)-4-methylhexan-1-one.

Molecular Properties

Compound Name6-amino-1-(4-bromo-1-propylpyrazol-5-yl)-4-methylhexan-1-one
PubChem CID114669755
Molecular FormulaC13H22BrN3O
Molecular Weight316.24 g/mol
Exact Mass315.09
IUPAC Name6-amino-1-(4-bromo-1-propylpyrazol-5-yl)-4-methylhexan-1-one
SMILESCCCn1ncc(Br)c1C(=O)CCC(C)CCN
InChIInChI=1S/C13H22BrN3O/c1-3-8-17-13(11(14)9-16-17)12(18)5-4-10(2)6-7-15/h9-10H,3-8,15H2,1-2H3
InChIKeyMVWBLLNQLJYOAR-UHFFFAOYSA-N
XLogP3.00
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-amino-4-methyl-1-(2-propylpyrazol-3-yl)hexan-1-one
CID 116581593
3-amino-1-(4-bromo-1-ethylpyrazol-5-yl)propan-1-one
CID 114668211
3-amino-1-(4-bromo-1-propylpyrazol-5-yl)pentan-1-one
CID 114671080
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-methylpentan-1-one
CID 114639529
1-(4-bromo-1-propylpyrazol-5-yl)-3-(tert-butylamino)propan-1-one
CID 114668606
1-(4-bromo-1-propylpyrazol-5-yl)-2-(dimethylamino)ethanone
CID 114641322
6-amino-1-(4-chloro-1-propylpyrazol-5-yl)-4-ethylhexan-1-one
CID 114669598
1-(4-bromo-1-propylpyrazol-5-yl)-2-(ethylamino)ethanone
CID 114668844
1-(4-bromo-1-propylpyrazol-5-yl)but-3-en-1-one
CID 114642443
3-amino-1-(4-chloro-1-propylpyrazol-5-yl)propan-1-one
CID 114668210
1-(4-bromo-1-propylpyrazol-5-yl)-2-(1,3-dioxolan-2-yl)ethanone
CID 103543836
2-(4-bromophenyl)-1-(4-bromo-1-propylpyrazol-5-yl)ethanone
CID 114638949

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(4-bromo-1-propylpyrazol-5-yl)-4-methylhexan-1-one?
The IUPAC name of 6-amino-1-(4-bromo-1-propylpyrazol-5-yl)-4-methylhexan-1-one (CID 114669755) is 6-amino-1-(4-bromo-1-propylpyrazol-5-yl)-4-methylhexan-1-one.
What is the SMILES notation for 6-amino-1-(4-bromo-1-propylpyrazol-5-yl)-4-methylhexan-1-one?
The canonical SMILES for 6-amino-1-(4-bromo-1-propylpyrazol-5-yl)-4-methylhexan-1-one is CCCn1ncc(Br)c1C(=O)CCC(C)CCN.
What is the InChIKey of 6-amino-1-(4-bromo-1-propylpyrazol-5-yl)-4-methylhexan-1-one?
The InChIKey is MVWBLLNQLJYOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O/c1-3-8-17-13(11(14)9-16-17)12(18)5-4-10(2)6-7-15/h9-10H,3-8,15H2,1-2H3.
What are the key properties of 6-amino-1-(4-bromo-1-propylpyrazol-5-yl)-4-methylhexan-1-one?
6-amino-1-(4-bromo-1-propylpyrazol-5-yl)-4-methylhexan-1-one has a molecular weight of 316.24 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(4-bromo-1-propylpyrazol-5-yl)-4-methylhexan-1-one is sourced from PubChem (CID 114669755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).