2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(thiolan-3-yl)ethanamine

C12H20BrN3S — CID 105160976

IUPAC2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(thiolan-3-yl)ethanamine
SMILESCNC(Cc1c(Br)c(C)nn1C)C1CCSC1
InChIInChI=1S/C12H20BrN3S/c1-8-12(13)11(16(3)15-8)6-10(14-2)9-4-5-17-7-9/h9-10,14H,4-7H2,1-3H3
InChIKeyAWLOVAHRKYNCDH-UHFFFAOYSA-N
MW318.28 g/mol
LogP2.37
Rot. Bonds4

About 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(thiolan-3-yl)ethanamine

2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(thiolan-3-yl)ethanamine (PubChem CID 105160976) has the molecular formula C12H20BrN3S and a molecular weight of 318.28 g/mol. Its IUPAC name is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(thiolan-3-yl)ethanamine.

Molecular Properties

Compound Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(thiolan-3-yl)ethanamine
PubChem CID105160976
Molecular FormulaC12H20BrN3S
Molecular Weight318.28 g/mol
Exact Mass317.06
IUPAC Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(thiolan-3-yl)ethanamine
SMILESCNC(Cc1c(Br)c(C)nn1C)C1CCSC1
InChIInChI=1S/C12H20BrN3S/c1-8-12(13)11(16(3)15-8)6-10(14-2)9-4-5-17-7-9/h9-10,14H,4-7H2,1-3H3
InChIKeyAWLOVAHRKYNCDH-UHFFFAOYSA-N
XLogP2.37
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine
CID 105161027
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)-N-methylethanamine
CID 107189630
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-cyclopropyl-N-ethylbutan-2-amine
CID 105000305
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-propyl-3-(thian-4-yl)propan-2-amine
CID 105160914
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(4-methylmorpholin-2-yl)ethanamine
CID 79093448
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-cyclooctylethanol
CID 80603146
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-cyclopentylpropan-2-ol
CID 115814579
[1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-cycloheptylpropan-2-yl]hydrazine
CID 105317779
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-1-(thiolan-3-yl)ethanamine
CID 105180344
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine
CID 115388120
2-(2-bromo-3-fluorophenyl)-N-methyl-1-(thiolan-3-yl)ethanamine
CID 105172123
2-(3-bromothiophen-2-yl)-N-methyl-1-(thiolan-3-yl)ethanamine
CID 105139532

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(thiolan-3-yl)ethanamine?
The IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(thiolan-3-yl)ethanamine (CID 105160976) is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(thiolan-3-yl)ethanamine.
What is the SMILES notation for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(thiolan-3-yl)ethanamine?
The canonical SMILES for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(thiolan-3-yl)ethanamine is CNC(Cc1c(Br)c(C)nn1C)C1CCSC1.
What is the InChIKey of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(thiolan-3-yl)ethanamine?
The InChIKey is AWLOVAHRKYNCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3S/c1-8-12(13)11(16(3)15-8)6-10(14-2)9-4-5-17-7-9/h9-10,14H,4-7H2,1-3H3.
What are the key properties of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(thiolan-3-yl)ethanamine?
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(thiolan-3-yl)ethanamine has a molecular weight of 318.28 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(thiolan-3-yl)ethanamine is sourced from PubChem (CID 105160976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).