6-amino-1-(4-bromo-1-methylpyrazol-5-yl)-4,4-dimethylhexan-1-one

C12H20BrN3O — CID 114669436

IUPAC6-amino-1-(4-bromo-1-methylpyrazol-5-yl)-4,4-dimethylhexan-1-one
SMILESCn1ncc(Br)c1C(=O)CCC(C)(C)CCN
InChIInChI=1S/C12H20BrN3O/c1-12(2,6-7-14)5-4-10(17)11-9(13)8-15-16(11)3/h8H,4-7,14H2,1-3H3
InChIKeyXNWGRMZPCYZSLS-UHFFFAOYSA-N
MW302.22 g/mol
LogP2.52
Rot. Bonds6

About 6-amino-1-(4-bromo-1-methylpyrazol-5-yl)-4,4-dimethylhexan-1-one

6-amino-1-(4-bromo-1-methylpyrazol-5-yl)-4,4-dimethylhexan-1-one (PubChem CID 114669436) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is 6-amino-1-(4-bromo-1-methylpyrazol-5-yl)-4,4-dimethylhexan-1-one.

Molecular Properties

Compound Name6-amino-1-(4-bromo-1-methylpyrazol-5-yl)-4,4-dimethylhexan-1-one
PubChem CID114669436
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC Name6-amino-1-(4-bromo-1-methylpyrazol-5-yl)-4,4-dimethylhexan-1-one
SMILESCn1ncc(Br)c1C(=O)CCC(C)(C)CCN
InChIInChI=1S/C12H20BrN3O/c1-12(2,6-7-14)5-4-10(17)11-9(13)8-15-16(11)3/h8H,4-7,14H2,1-3H3
InChIKeyXNWGRMZPCYZSLS-UHFFFAOYSA-N
XLogP2.52
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-amino-1-(4-methoxy-1-methylpyrazol-5-yl)-4,4-dimethylhexan-1-one
CID 114669435
1-(4-bromo-1-methylpyrazol-5-yl)-3,3-dimethylbutan-1-one
CID 114640173
1-(4-bromo-1-methylpyrazol-5-yl)-4-methylpentan-1-one
CID 114639523
1-(4-bromo-1-methylpyrazol-5-yl)decan-1-one
CID 115814816
1-(4-bromo-1-methylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one
CID 115814932
6-amino-4,4-dimethyl-1-(2-methylpyrazol-3-yl)hexan-1-one
CID 116574723
1-(4-bromo-1-methylpyrazol-5-yl)-3-methylbutan-1-one
CID 114639107
3-amino-1-(4-bromo-1-ethylpyrazol-5-yl)propan-1-one
CID 114668211
1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103147319
1-(4-bromo-1-methylpyrazol-5-yl)-3-phenoxypropan-1-one
CID 114638769
1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-bromophenyl)ethanone
CID 114639897
1-(4-bromo-1-methylpyrazol-5-yl)-2-phenylethanone
CID 114638939

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(4-bromo-1-methylpyrazol-5-yl)-4,4-dimethylhexan-1-one?
The IUPAC name of 6-amino-1-(4-bromo-1-methylpyrazol-5-yl)-4,4-dimethylhexan-1-one (CID 114669436) is 6-amino-1-(4-bromo-1-methylpyrazol-5-yl)-4,4-dimethylhexan-1-one.
What is the SMILES notation for 6-amino-1-(4-bromo-1-methylpyrazol-5-yl)-4,4-dimethylhexan-1-one?
The canonical SMILES for 6-amino-1-(4-bromo-1-methylpyrazol-5-yl)-4,4-dimethylhexan-1-one is Cn1ncc(Br)c1C(=O)CCC(C)(C)CCN.
What is the InChIKey of 6-amino-1-(4-bromo-1-methylpyrazol-5-yl)-4,4-dimethylhexan-1-one?
The InChIKey is XNWGRMZPCYZSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-12(2,6-7-14)5-4-10(17)11-9(13)8-15-16(11)3/h8H,4-7,14H2,1-3H3.
What are the key properties of 6-amino-1-(4-bromo-1-methylpyrazol-5-yl)-4,4-dimethylhexan-1-one?
6-amino-1-(4-bromo-1-methylpyrazol-5-yl)-4,4-dimethylhexan-1-one has a molecular weight of 302.22 g/mol, XLogP of 2.52, 6 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-methylpyrazol-5-yl)-4,4-dimethylhexan-1-one is sourced from PubChem (CID 114669436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).