1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methoxy-3,3-dimethylbutan-1-one

C14H24BrN3O2 — CID 114642615

IUPAC1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methoxy-3,3-dimethylbutan-1-one
SMILESCOC(C(=O)c1c(Br)cnn1CCN(C)C)C(C)(C)C
InChIInChI=1S/C14H24BrN3O2/c1-14(2,3)13(20-6)12(19)11-10(15)9-16-18(11)8-7-17(4)5/h9,13H,7-8H2,1-6H3
InChIKeyAZFVQFYYDGQRLX-UHFFFAOYSA-N
MW346.27 g/mol
LogP2.45
Rot. Bonds6

About 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methoxy-3,3-dimethylbutan-1-one

1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methoxy-3,3-dimethylbutan-1-one (PubChem CID 114642615) has the molecular formula C14H24BrN3O2 and a molecular weight of 346.27 g/mol. Its IUPAC name is 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methoxy-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methoxy-3,3-dimethylbutan-1-one
PubChem CID114642615
Molecular FormulaC14H24BrN3O2
Molecular Weight346.27 g/mol
Exact Mass345.11
IUPAC Name1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methoxy-3,3-dimethylbutan-1-one
SMILESCOC(C(=O)c1c(Br)cnn1CCN(C)C)C(C)(C)C
InChIInChI=1S/C14H24BrN3O2/c1-14(2,3)13(20-6)12(19)11-10(15)9-16-18(11)8-7-17(4)5/h9,13H,7-8H2,1-6H3
InChIKeyAZFVQFYYDGQRLX-UHFFFAOYSA-N
XLogP2.45
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 105130436
2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-1,1-dimethoxypropan-2-ol
CID 114636618
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropylpropan-1-one
CID 115804269
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropyl-2-hydroxyethanone
CID 103455930
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-methoxy-3-methylbutan-1-one
CID 114642562
7-bicyclo[4.1.0]heptanyl-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 115804218
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-methylpentan-1-one
CID 114639529
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-bromophenyl)methanone
CID 114638819
3-(aminomethyl)-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylhexan-1-one
CID 114669539
(1-aminocyclopropyl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 114669527
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-methylpyrimidin-2-yl)methanone
CID 114642102
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-propoxypropan-1-one
CID 105130446

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methoxy-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methoxy-3,3-dimethylbutan-1-one (CID 114642615) is 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methoxy-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methoxy-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methoxy-3,3-dimethylbutan-1-one is COC(C(=O)c1c(Br)cnn1CCN(C)C)C(C)(C)C.
What is the InChIKey of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methoxy-3,3-dimethylbutan-1-one?
The InChIKey is AZFVQFYYDGQRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3O2/c1-14(2,3)13(20-6)12(19)11-10(15)9-16-18(11)8-7-17(4)5/h9,13H,7-8H2,1-6H3.
What are the key properties of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methoxy-3,3-dimethylbutan-1-one?
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methoxy-3,3-dimethylbutan-1-one has a molecular weight of 346.27 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methoxy-3,3-dimethylbutan-1-one is sourced from PubChem (CID 114642615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).