1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-methylpentan-1-one

C13H22BrN3O — CID 114639529

IUPAC1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-methylpentan-1-one
SMILESCC(C)CCC(=O)c1c(Br)cnn1CCN(C)C
InChIInChI=1S/C13H22BrN3O/c1-10(2)5-6-12(18)13-11(14)9-15-17(13)8-7-16(3)4/h9-10H,5-8H2,1-4H3
InChIKeyIFMNJZSZYFIAAH-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.83
Rot. Bonds7

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

1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-methylpentan-1-one (PubChem CID 114639529) has the molecular formula C13H22BrN3O and a molecular weight of 316.24 g/mol. Its IUPAC name is 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-methylpentan-1-one
PubChem CID114639529
Molecular FormulaC13H22BrN3O
Molecular Weight316.24 g/mol
Exact Mass315.09
IUPAC Name1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-methylpentan-1-one
SMILESCC(C)CCC(=O)c1c(Br)cnn1CCN(C)C
InChIInChI=1S/C13H22BrN3O/c1-10(2)5-6-12(18)13-11(14)9-15-17(13)8-7-16(3)4/h9-10H,5-8H2,1-4H3
InChIKeyIFMNJZSZYFIAAH-UHFFFAOYSA-N
XLogP2.83
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-amino-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]heptan-1-one
CID 114668255
3-(aminomethyl)-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylhexan-1-one
CID 114669539
1-(4-bromo-1-methylpyrazol-5-yl)-4-methylpentan-1-one
CID 114639523
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-propoxypropan-1-one
CID 105130446
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
[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
6-amino-1-(4-bromo-1-propylpyrazol-5-yl)-4-methylhexan-1-one
CID 114669755
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 114639889
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-methylpyrimidin-2-yl)methanone
CID 114642102
7-bicyclo[4.1.0]heptanyl-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 115804218

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-methylpentan-1-one?
The IUPAC name of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-methylpentan-1-one (CID 114639529) is 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-methylpentan-1-one.
What is the SMILES notation for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-methylpentan-1-one?
The canonical SMILES for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-methylpentan-1-one is CC(C)CCC(=O)c1c(Br)cnn1CCN(C)C.
What is the InChIKey of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-methylpentan-1-one?
The InChIKey is IFMNJZSZYFIAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O/c1-10(2)5-6-12(18)13-11(14)9-15-17(13)8-7-16(3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-methylpentan-1-one?
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-methylpentan-1-one has a molecular weight of 316.24 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-methylpentan-1-one is sourced from PubChem (CID 114639529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).