2-[5-[amino-(4-methylthiomorpholin-3-yl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine

C13H24BrN5S — CID 106444624

IUPAC2-[5-[amino-(4-methylthiomorpholin-3-yl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCn1ncc(Br)c1C(N)C1CSCCN1C
InChIInChI=1S/C13H24BrN5S/c1-17(2)4-5-19-13(10(14)8-16-19)12(15)11-9-20-7-6-18(11)3/h8,11-12H,4-7,9,15H2,1-3H3
InChIKeyBXBCIGIVRZJLCO-UHFFFAOYSA-N
MW362.34 g/mol
LogP1.25
Rot. Bonds5

About 2-[5-[amino-(4-methylthiomorpholin-3-yl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine

2-[5-[amino-(4-methylthiomorpholin-3-yl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine (PubChem CID 106444624) has the molecular formula C13H24BrN5S and a molecular weight of 362.34 g/mol. Its IUPAC name is 2-[5-[amino-(4-methylthiomorpholin-3-yl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[5-[amino-(4-methylthiomorpholin-3-yl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine
PubChem CID106444624
Molecular FormulaC13H24BrN5S
Molecular Weight362.34 g/mol
Exact Mass361.09
IUPAC Name2-[5-[amino-(4-methylthiomorpholin-3-yl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCn1ncc(Br)c1C(N)C1CSCCN1C
InChIInChI=1S/C13H24BrN5S/c1-17(2)4-5-19-13(10(14)8-16-19)12(15)11-9-20-7-6-18(11)3/h8,11-12H,4-7,9,15H2,1-3H3
InChIKeyBXBCIGIVRZJLCO-UHFFFAOYSA-N
XLogP1.25
TPSA50.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-chloro-5-[methylamino-(4-methylthiomorpholin-3-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 106444904
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(thiolan-3-yl)methanol
CID 105127935
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine
CID 106444831
2-[5-[amino-(2-methylcyclopentyl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine
CID 107190968
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methyl-2-pyrrolidin-1-ylpropan-1-amine
CID 114656621
2-[5-[amino-(5-methyloxolan-2-yl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine
CID 105040993
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 114656523
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylthiomorpholin-3-yl)methyl]ethanamine
CID 106444980
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethoxy-2-ethylbutan-1-amine
CID 114661659
2-[5-[amino-(3-chlorothiophen-2-yl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine
CID 105041078
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2,2-trifluoroethanol
CID 114643507
3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-1-amine
CID 114666504

Frequently Asked Questions

What is the IUPAC name of 2-[5-[amino-(4-methylthiomorpholin-3-yl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[5-[amino-(4-methylthiomorpholin-3-yl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine (CID 106444624) is 2-[5-[amino-(4-methylthiomorpholin-3-yl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[5-[amino-(4-methylthiomorpholin-3-yl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[5-[amino-(4-methylthiomorpholin-3-yl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine is CN(C)CCn1ncc(Br)c1C(N)C1CSCCN1C.
What is the InChIKey of 2-[5-[amino-(4-methylthiomorpholin-3-yl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine?
The InChIKey is BXBCIGIVRZJLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrN5S/c1-17(2)4-5-19-13(10(14)8-16-19)12(15)11-9-20-7-6-18(11)3/h8,11-12H,4-7,9,15H2,1-3H3.
What are the key properties of 2-[5-[amino-(4-methylthiomorpholin-3-yl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine?
2-[5-[amino-(4-methylthiomorpholin-3-yl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 362.34 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[amino-(4-methylthiomorpholin-3-yl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 106444624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).