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

C15H19Br2N3S — CID 114656355

IUPAC2-(3-bromophenyl)sulfanyl-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methylethanamine
SMILESCNC(CSc1cccc(Br)c1)c1c(Br)cnn1C(C)C
InChIInChI=1S/C15H19Br2N3S/c1-10(2)20-15(13(17)8-19-20)14(18-3)9-21-12-6-4-5-11(16)7-12/h4-8,10,14,18H,9H2,1-3H3
InChIKeyWWXIEMGZAZWSEP-UHFFFAOYSA-N
MW433.21 g/mol
LogP5.04
Rot. Bonds6

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

2-(3-bromophenyl)sulfanyl-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methylethanamine (PubChem CID 114656355) has the molecular formula C15H19Br2N3S and a molecular weight of 433.21 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfanyl-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfanyl-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methylethanamine
PubChem CID114656355
Molecular FormulaC15H19Br2N3S
Molecular Weight433.21 g/mol
Exact Mass430.97
IUPAC Name2-(3-bromophenyl)sulfanyl-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methylethanamine
SMILESCNC(CSc1cccc(Br)c1)c1c(Br)cnn1C(C)C
InChIInChI=1S/C15H19Br2N3S/c1-10(2)20-15(13(17)8-19-20)14(18-3)9-21-12-6-4-5-11(16)7-12/h4-8,10,14,18H,9H2,1-3H3
InChIKeyWWXIEMGZAZWSEP-UHFFFAOYSA-N
XLogP5.04
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.21
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3-bromophenyl)sulfanyl-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methylethanamine with MolForge

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Related Compounds

1-(4-bromo-1-methylpyrazol-5-yl)-2-(3-bromophenyl)sulfanyl-N-methylethanamine
CID 114656359
[1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(3-methylphenyl)sulfanylethyl]hydrazine
CID 105237087
2-(3-bromophenyl)sulfanyl-N-methyl-1-phenylethanamine
CID 64632010
1-(4-bromo-1-methylpyrazol-5-yl)-2-(4-bromophenyl)sulfanyl-N-methylethanamine
CID 114656027
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(3-chlorophenyl)sulfanylethanamine
CID 114656252
[2-(2-bromophenyl)sulfanyl-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)ethyl]hydrazine
CID 105238052
2-(3-bromophenyl)sulfanyl-1-(2,5-difluorophenyl)-N-methylethanamine
CID 66159611
2-(3-bromophenyl)sulfanyl-1-(3,4-difluorophenyl)-N-methylethanamine
CID 66159033
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(2-fluorophenyl)-N-methylethanamine
CID 114648607
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-thiophen-2-ylethanamine
CID 114649429
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methoxy-N,3-dimethylbutan-1-amine
CID 105183990
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)-N-methylethanamine
CID 114647352

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)sulfanyl-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methylethanamine?
The IUPAC name of 2-(3-bromophenyl)sulfanyl-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methylethanamine (CID 114656355) is 2-(3-bromophenyl)sulfanyl-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methylethanamine.
What is the SMILES notation for 2-(3-bromophenyl)sulfanyl-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methylethanamine?
The canonical SMILES for 2-(3-bromophenyl)sulfanyl-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methylethanamine is CNC(CSc1cccc(Br)c1)c1c(Br)cnn1C(C)C.
What is the InChIKey of 2-(3-bromophenyl)sulfanyl-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methylethanamine?
The InChIKey is WWXIEMGZAZWSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br2N3S/c1-10(2)20-15(13(17)8-19-20)14(18-3)9-21-12-6-4-5-11(16)7-12/h4-8,10,14,18H,9H2,1-3H3.
What are the key properties of 2-(3-bromophenyl)sulfanyl-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methylethanamine?
2-(3-bromophenyl)sulfanyl-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methylethanamine has a molecular weight of 433.21 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)sulfanyl-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methylethanamine is sourced from PubChem (CID 114656355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).