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

C14H17Br2N3S — CID 114656321

IUPAC1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-bromophenyl)sulfanyl-N-methylethanamine
SMILESCCn1ncc(Br)c1C(CSc1ccccc1Br)NC
InChIInChI=1S/C14H17Br2N3S/c1-3-19-14(11(16)8-18-19)12(17-2)9-20-13-7-5-4-6-10(13)15/h4-8,12,17H,3,9H2,1-2H3
InChIKeyLHRNBHUYRCCKQU-UHFFFAOYSA-N
MW419.19 g/mol
LogP4.48
Rot. Bonds6

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

1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-bromophenyl)sulfanyl-N-methylethanamine (PubChem CID 114656321) has the molecular formula C14H17Br2N3S and a molecular weight of 419.19 g/mol. Its IUPAC name is 1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-bromophenyl)sulfanyl-N-methylethanamine.

Molecular Properties

Compound Name1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-bromophenyl)sulfanyl-N-methylethanamine
PubChem CID114656321
Molecular FormulaC14H17Br2N3S
Molecular Weight419.19 g/mol
Exact Mass416.95
IUPAC Name1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-bromophenyl)sulfanyl-N-methylethanamine
SMILESCCn1ncc(Br)c1C(CSc1ccccc1Br)NC
InChIInChI=1S/C14H17Br2N3S/c1-3-19-14(11(16)8-18-19)12(17-2)9-20-13-7-5-4-6-10(13)15/h4-8,12,17H,3,9H2,1-2H3
InChIKeyLHRNBHUYRCCKQU-UHFFFAOYSA-N
XLogP4.48
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.19
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-bromophenyl)sulfanyl-1-(4-methoxy-1-methylpyrazol-5-yl)-N-methylethanamine
CID 114656330
1-(4-bromo-1-ethylpyrazol-5-yl)-N-methyl-3-phenoxypropan-1-amine
CID 114646096
1-(4-bromo-1-ethylpyrazol-5-yl)-N-methyl-2-pyridin-4-ylethanamine
CID 114649534
1-(4-bromo-1-propylpyrazol-5-yl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine
CID 114656117
1-(4-bromo-1-ethylpyrazol-5-yl)-4-methoxy-N-methylbutan-1-amine
CID 114653359
[2-(2-bromophenyl)sulfanyl-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)ethyl]hydrazine
CID 105238052
1-(4-bromo-1-ethylpyrazol-5-yl)-2-(3-fluorophenyl)-N-methylethanamine
CID 114648284
1-(4-bromo-1-ethylpyrazol-5-yl)-N-ethyl-2-phenylethanamine
CID 114647076
(4-bromo-1-ethylpyrazol-5-yl)-phenylmethanol
CID 114634339
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-bromophenyl)-N-methylmethanamine
CID 114647377
(4-bromo-1-ethylpyrazol-5-yl)-(2-bromophenyl)methanol
CID 114634896
1-(4-bromo-1-ethylpyrazol-5-yl)-2-(3-chlorophenoxy)-N-methylethanamine
CID 105182828

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-bromophenyl)sulfanyl-N-methylethanamine?
The IUPAC name of 1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-bromophenyl)sulfanyl-N-methylethanamine (CID 114656321) is 1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-bromophenyl)sulfanyl-N-methylethanamine.
What is the SMILES notation for 1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-bromophenyl)sulfanyl-N-methylethanamine?
The canonical SMILES for 1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-bromophenyl)sulfanyl-N-methylethanamine is CCn1ncc(Br)c1C(CSc1ccccc1Br)NC.
What is the InChIKey of 1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-bromophenyl)sulfanyl-N-methylethanamine?
The InChIKey is LHRNBHUYRCCKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2N3S/c1-3-19-14(11(16)8-18-19)12(17-2)9-20-13-7-5-4-6-10(13)15/h4-8,12,17H,3,9H2,1-2H3.
What are the key properties of 1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-bromophenyl)sulfanyl-N-methylethanamine?
1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-bromophenyl)sulfanyl-N-methylethanamine has a molecular weight of 419.19 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-bromophenyl)sulfanyl-N-methylethanamine is sourced from PubChem (CID 114656321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).