1-(4-bromo-1-methylpyrazol-5-yl)-2-(3-bromophenyl)sulfanyl-N-methylethanamine

C13H15Br2N3S — CID 114656359

IUPAC1-(4-bromo-1-methylpyrazol-5-yl)-2-(3-bromophenyl)sulfanyl-N-methylethanamine
SMILESCNC(CSc1cccc(Br)c1)c1c(Br)cnn1C
InChIInChI=1S/C13H15Br2N3S/c1-16-12(13-11(15)7-17-18(13)2)8-19-10-5-3-4-9(14)6-10/h3-7,12,16H,8H2,1-2H3
InChIKeyUHRNHIZBXIJFGF-UHFFFAOYSA-N
MW405.16 g/mol
LogP4.00
Rot. Bonds5

About 1-(4-bromo-1-methylpyrazol-5-yl)-2-(3-bromophenyl)sulfanyl-N-methylethanamine

1-(4-bromo-1-methylpyrazol-5-yl)-2-(3-bromophenyl)sulfanyl-N-methylethanamine (PubChem CID 114656359) has the molecular formula C13H15Br2N3S and a molecular weight of 405.16 g/mol. Its IUPAC name is 1-(4-bromo-1-methylpyrazol-5-yl)-2-(3-bromophenyl)sulfanyl-N-methylethanamine.

Molecular Properties

Compound Name1-(4-bromo-1-methylpyrazol-5-yl)-2-(3-bromophenyl)sulfanyl-N-methylethanamine
PubChem CID114656359
Molecular FormulaC13H15Br2N3S
Molecular Weight405.16 g/mol
Exact Mass402.94
IUPAC Name1-(4-bromo-1-methylpyrazol-5-yl)-2-(3-bromophenyl)sulfanyl-N-methylethanamine
SMILESCNC(CSc1cccc(Br)c1)c1c(Br)cnn1C
InChIInChI=1S/C13H15Br2N3S/c1-16-12(13-11(15)7-17-18(13)2)8-19-10-5-3-4-9(14)6-10/h3-7,12,16H,8H2,1-2H3
InChIKeyUHRNHIZBXIJFGF-UHFFFAOYSA-N
XLogP4.00
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.16
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromophenyl)sulfanyl-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methylethanamine
CID 114656355
1-(4-bromo-1-methylpyrazol-5-yl)-2-(4-bromophenyl)sulfanyl-N-methylethanamine
CID 114656027
2-(3-bromophenyl)sulfanyl-N-methyl-1-phenylethanamine
CID 64632010
1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine
CID 114656071
2-(3-bromophenyl)sulfanyl-1-(4-chloro-1-methylpyrazol-5-yl)ethanamine
CID 114656341
2-(3-bromophenyl)sulfanyl-1-(3-fluoro-5-methylphenyl)-N-methylethanamine
CID 79703608
1-(4-bromo-1-methylpyrazol-5-yl)-N-methylpropan-1-amine
CID 83840801
2-(2-bromophenyl)sulfanyl-1-(4-methoxy-1-methylpyrazol-5-yl)-N-methylethanamine
CID 114656330
2-(3-bromophenyl)sulfanyl-1-(3,4-difluorophenyl)-N-methylethanamine
CID 66159033
1-(5-bromo-3-methyltriazol-4-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine
CID 106462563
1-(4-bromo-1-methylpyrazol-5-yl)-2-(4-bromophenyl)sulfanylethanamine
CID 114656014
2-(3-bromophenyl)sulfanyl-N-ethyl-1-(1-propylpyrazol-4-yl)ethanamine
CID 66161400

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-2-(3-bromophenyl)sulfanyl-N-methylethanamine?
The IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-2-(3-bromophenyl)sulfanyl-N-methylethanamine (CID 114656359) is 1-(4-bromo-1-methylpyrazol-5-yl)-2-(3-bromophenyl)sulfanyl-N-methylethanamine.
What is the SMILES notation for 1-(4-bromo-1-methylpyrazol-5-yl)-2-(3-bromophenyl)sulfanyl-N-methylethanamine?
The canonical SMILES for 1-(4-bromo-1-methylpyrazol-5-yl)-2-(3-bromophenyl)sulfanyl-N-methylethanamine is CNC(CSc1cccc(Br)c1)c1c(Br)cnn1C.
What is the InChIKey of 1-(4-bromo-1-methylpyrazol-5-yl)-2-(3-bromophenyl)sulfanyl-N-methylethanamine?
The InChIKey is UHRNHIZBXIJFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2N3S/c1-16-12(13-11(15)7-17-18(13)2)8-19-10-5-3-4-9(14)6-10/h3-7,12,16H,8H2,1-2H3.
What are the key properties of 1-(4-bromo-1-methylpyrazol-5-yl)-2-(3-bromophenyl)sulfanyl-N-methylethanamine?
1-(4-bromo-1-methylpyrazol-5-yl)-2-(3-bromophenyl)sulfanyl-N-methylethanamine has a molecular weight of 405.16 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-methylpyrazol-5-yl)-2-(3-bromophenyl)sulfanyl-N-methylethanamine is sourced from PubChem (CID 114656359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).