3-(aminomethyl)-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylhexan-1-one

C15H27BrN4O — CID 114669539

IUPAC3-(aminomethyl)-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylhexan-1-one
SMILESCC(C)CC(CN)CC(=O)c1c(Br)cnn1CCN(C)C
InChIInChI=1S/C15H27BrN4O/c1-11(2)7-12(9-17)8-14(21)15-13(16)10-18-20(15)6-5-19(3)4/h10-12H,5-9,17H2,1-4H3
InChIKeyNIFXYVREFAFAAF-UHFFFAOYSA-N
MW359.31 g/mol
LogP2.40
Rot. Bonds9

About 3-(aminomethyl)-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylhexan-1-one

3-(aminomethyl)-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylhexan-1-one (PubChem CID 114669539) has the molecular formula C15H27BrN4O and a molecular weight of 359.31 g/mol. Its IUPAC name is 3-(aminomethyl)-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylhexan-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylhexan-1-one
PubChem CID114669539
Molecular FormulaC15H27BrN4O
Molecular Weight359.31 g/mol
Exact Mass358.14
IUPAC Name3-(aminomethyl)-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylhexan-1-one
SMILESCC(C)CC(CN)CC(=O)c1c(Br)cnn1CCN(C)C
InChIInChI=1S/C15H27BrN4O/c1-11(2)7-12(9-17)8-14(21)15-13(16)10-18-20(15)6-5-19(3)4/h10-12H,5-9,17H2,1-4H3
InChIKeyNIFXYVREFAFAAF-UHFFFAOYSA-N
XLogP2.40
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-methylpentan-1-one
CID 114639529
3-(aminomethyl)-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]pentan-1-one
CID 114670477
7-amino-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]heptan-1-one
CID 114668255
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 105130436
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropylpropan-1-one
CID 115804269
(1-aminocyclopropyl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 114669527
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methoxy-3,3-dimethylbutan-1-one
CID 114642615
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-propoxypropan-1-one
CID 105130446
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-bromophenyl)methanone
CID 114638819
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropyl-2-hydroxyethanone
CID 103455930
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,3-difluorophenyl)methanone
CID 115804165
[1-(aminomethyl)cyclohexyl]-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 114670687

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylhexan-1-one?
The IUPAC name of 3-(aminomethyl)-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylhexan-1-one (CID 114669539) is 3-(aminomethyl)-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylhexan-1-one.
What is the SMILES notation for 3-(aminomethyl)-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylhexan-1-one?
The canonical SMILES for 3-(aminomethyl)-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylhexan-1-one is CC(C)CC(CN)CC(=O)c1c(Br)cnn1CCN(C)C.
What is the InChIKey of 3-(aminomethyl)-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylhexan-1-one?
The InChIKey is NIFXYVREFAFAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27BrN4O/c1-11(2)7-12(9-17)8-14(21)15-13(16)10-18-20(15)6-5-19(3)4/h10-12H,5-9,17H2,1-4H3.
What are the key properties of 3-(aminomethyl)-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylhexan-1-one?
3-(aminomethyl)-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylhexan-1-one has a molecular weight of 359.31 g/mol, XLogP of 2.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylhexan-1-one is sourced from PubChem (CID 114669539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).