1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine

C13H23BrN4OS — CID 106444831

IUPAC1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine
SMILESCNC(c1c(Br)cnn1CCOC)C1CSCCN1C
InChIInChI=1S/C13H23BrN4OS/c1-15-12(11-9-20-7-5-17(11)2)13-10(14)8-16-18(13)4-6-19-3/h8,11-12,15H,4-7,9H2,1-3H3
InChIKeyATAYPHBIAFGVQA-UHFFFAOYSA-N
MW363.33 g/mol
LogP1.60
Rot. Bonds6

About 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine

1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine (PubChem CID 106444831) has the molecular formula C13H23BrN4OS and a molecular weight of 363.33 g/mol. Its IUPAC name is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine.

Molecular Properties

Compound Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine
PubChem CID106444831
Molecular FormulaC13H23BrN4OS
Molecular Weight363.33 g/mol
Exact Mass362.08
IUPAC Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine
SMILESCNC(c1c(Br)cnn1CCOC)C1CSCCN1C
InChIInChI=1S/C13H23BrN4OS/c1-15-12(11-9-20-7-5-17(11)2)13-10(14)8-16-18(13)4-6-19-3/h8,11-12,15H,4-7,9H2,1-3H3
InChIKeyATAYPHBIAFGVQA-UHFFFAOYSA-N
XLogP1.60
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methoxy-1-propylpyrazol-5-yl)-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine
CID 106444711
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-cyclopentyl-N-methylmethanamine
CID 114648229
1-(1-ethyl-4-methoxypyrazol-5-yl)-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine
CID 106444969
2-[4-chloro-5-[methylamino-(4-methylthiomorpholin-3-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 106444904
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylthiomorpholin-3-yl)methyl]ethanamine
CID 106444980
2-[5-[amino-(4-methylthiomorpholin-3-yl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine
CID 106444624
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine
CID 107191035
1-(4-chloro-1-methylpyrazol-5-yl)-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine
CID 106444901
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-2-methylsulfanylethanamine
CID 114649769
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cycloheptyl-N-methylethanamine
CID 105042914
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(4-bromophenyl)-N-methylmethanamine
CID 114646225
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(5-bromothiophen-3-yl)-N-methylmethanamine
CID 105184314

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine?
The IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine (CID 106444831) is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine.
What is the SMILES notation for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine?
The canonical SMILES for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine is CNC(c1c(Br)cnn1CCOC)C1CSCCN1C.
What is the InChIKey of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine?
The InChIKey is ATAYPHBIAFGVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN4OS/c1-15-12(11-9-20-7-5-17(11)2)13-10(14)8-16-18(13)4-6-19-3/h8,11-12,15H,4-7,9H2,1-3H3.
What are the key properties of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine?
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine has a molecular weight of 363.33 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine is sourced from PubChem (CID 106444831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).