2-(aminomethyl)-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)butan-1-one

C11H18BrN3O — CID 114669454

IUPAC2-(aminomethyl)-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)butan-1-one
SMILESCCC(CN)C(=O)c1c(Br)cnn1C(C)C
InChIInChI=1S/C11H18BrN3O/c1-4-8(5-13)11(16)10-9(12)6-14-15(10)7(2)3/h6-8H,4-5,13H2,1-3H3
InChIKeyMPOZKZKNSLQIPF-UHFFFAOYSA-N
MW288.19 g/mol
LogP2.39
Rot. Bonds5

About 2-(aminomethyl)-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)butan-1-one

2-(aminomethyl)-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)butan-1-one (PubChem CID 114669454) has the molecular formula C11H18BrN3O and a molecular weight of 288.19 g/mol. Its IUPAC name is 2-(aminomethyl)-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)butan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)butan-1-one
PubChem CID114669454
Molecular FormulaC11H18BrN3O
Molecular Weight288.19 g/mol
Exact Mass287.06
IUPAC Name2-(aminomethyl)-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)butan-1-one
SMILESCCC(CN)C(=O)c1c(Br)cnn1C(C)C
InChIInChI=1S/C11H18BrN3O/c1-4-8(5-13)11(16)10-9(12)6-14-15(10)7(2)3/h6-8H,4-5,13H2,1-3H3
InChIKeyMPOZKZKNSLQIPF-UHFFFAOYSA-N
XLogP2.39
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-ethylbutan-1-one
CID 114670308
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-methyl-3-(methylamino)propan-1-one
CID 114670019
3-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)butan-1-one
CID 114668506
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-ethoxypentan-1-one
CID 114642528
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromophenyl)methanone
CID 107977405
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-ethylphenyl)methanone
CID 114639043
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(propylamino)ethanone
CID 114668866
4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylic acid
CID 28842011
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(dimethylamino)-2-ethylbutan-1-one
CID 114641189
(4-bromo-1-propan-2-ylpyrazol-5-yl)-cyclopropylmethanone
CID 114639277
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-chloro-2,2-difluoroethanone
CID 114642269
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methylbut-2-en-1-one
CID 103455630

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)butan-1-one?
The IUPAC name of 2-(aminomethyl)-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)butan-1-one (CID 114669454) is 2-(aminomethyl)-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)butan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)butan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)butan-1-one is CCC(CN)C(=O)c1c(Br)cnn1C(C)C.
What is the InChIKey of 2-(aminomethyl)-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)butan-1-one?
The InChIKey is MPOZKZKNSLQIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O/c1-4-8(5-13)11(16)10-9(12)6-14-15(10)7(2)3/h6-8H,4-5,13H2,1-3H3.
What are the key properties of 2-(aminomethyl)-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)butan-1-one?
2-(aminomethyl)-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)butan-1-one has a molecular weight of 288.19 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)butan-1-one is sourced from PubChem (CID 114669454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).