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

C14H18BrN3OS — CID 114656330

IUPAC2-(2-bromophenyl)sulfanyl-1-(4-methoxy-1-methylpyrazol-5-yl)-N-methylethanamine
SMILESCNC(CSc1ccccc1Br)c1c(OC)cnn1C
InChIInChI=1S/C14H18BrN3OS/c1-16-11(14-12(19-3)8-17-18(14)2)9-20-13-7-5-4-6-10(13)15/h4-8,11,16H,9H2,1-3H3
InChIKeySZJBIWUGKLDRGB-UHFFFAOYSA-N
MW356.29 g/mol
LogP3.24
Rot. Bonds6

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

2-(2-bromophenyl)sulfanyl-1-(4-methoxy-1-methylpyrazol-5-yl)-N-methylethanamine (PubChem CID 114656330) has the molecular formula C14H18BrN3OS and a molecular weight of 356.29 g/mol. Its IUPAC name is 2-(2-bromophenyl)sulfanyl-1-(4-methoxy-1-methylpyrazol-5-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(2-bromophenyl)sulfanyl-1-(4-methoxy-1-methylpyrazol-5-yl)-N-methylethanamine
PubChem CID114656330
Molecular FormulaC14H18BrN3OS
Molecular Weight356.29 g/mol
Exact Mass355.04
IUPAC Name2-(2-bromophenyl)sulfanyl-1-(4-methoxy-1-methylpyrazol-5-yl)-N-methylethanamine
SMILESCNC(CSc1ccccc1Br)c1c(OC)cnn1C
InChIInChI=1S/C14H18BrN3OS/c1-16-11(14-12(19-3)8-17-18(14)2)9-20-13-7-5-4-6-10(13)15/h4-8,11,16H,9H2,1-3H3
InChIKeySZJBIWUGKLDRGB-UHFFFAOYSA-N
XLogP3.24
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-bromophenyl)sulfanyl-N-methylethanamine
CID 114656321
N-ethyl-2-(2-fluorophenyl)sulfanyl-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine
CID 114656065
1-(4-methoxy-1-methylpyrazol-5-yl)-N-methyl-3-phenylpropan-1-amine
CID 114648431
1-(4-bromo-1-methylpyrazol-5-yl)-2-(4-bromophenyl)sulfanyl-N-methylethanamine
CID 114656027
1-(4-bromo-1-methylpyrazol-5-yl)-2-(3-bromophenyl)sulfanyl-N-methylethanamine
CID 114656359
1-(4-methoxy-1-methylpyrazol-5-yl)-N-methylpentan-1-amine
CID 114657456
1-(4-methoxy-1-methylpyrazol-5-yl)-2-(4-methoxyphenyl)-N-methylethanamine
CID 114648396
4-methoxy-1-(4-methoxy-1-methylpyrazol-5-yl)-N-methylbutan-1-amine
CID 114653379
[2-(2-bromophenyl)sulfanyl-1-(2-methoxyphenyl)ethyl]hydrazine
CID 105238032
1-(4-bromo-1-methylpyrazol-5-yl)-N-methylpropan-1-amine
CID 83840801
1-(4-methoxy-1-methylpyrazol-5-yl)-N-methylnonan-1-amine
CID 105046852
2-(2-bromophenyl)-1-(1-ethyl-4-methoxypyrazol-5-yl)-N-methylethanamine
CID 114650079

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)sulfanyl-1-(4-methoxy-1-methylpyrazol-5-yl)-N-methylethanamine?
The IUPAC name of 2-(2-bromophenyl)sulfanyl-1-(4-methoxy-1-methylpyrazol-5-yl)-N-methylethanamine (CID 114656330) is 2-(2-bromophenyl)sulfanyl-1-(4-methoxy-1-methylpyrazol-5-yl)-N-methylethanamine.
What is the SMILES notation for 2-(2-bromophenyl)sulfanyl-1-(4-methoxy-1-methylpyrazol-5-yl)-N-methylethanamine?
The canonical SMILES for 2-(2-bromophenyl)sulfanyl-1-(4-methoxy-1-methylpyrazol-5-yl)-N-methylethanamine is CNC(CSc1ccccc1Br)c1c(OC)cnn1C.
What is the InChIKey of 2-(2-bromophenyl)sulfanyl-1-(4-methoxy-1-methylpyrazol-5-yl)-N-methylethanamine?
The InChIKey is SZJBIWUGKLDRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3OS/c1-16-11(14-12(19-3)8-17-18(14)2)9-20-13-7-5-4-6-10(13)15/h4-8,11,16H,9H2,1-3H3.
What are the key properties of 2-(2-bromophenyl)sulfanyl-1-(4-methoxy-1-methylpyrazol-5-yl)-N-methylethanamine?
2-(2-bromophenyl)sulfanyl-1-(4-methoxy-1-methylpyrazol-5-yl)-N-methylethanamine has a molecular weight of 356.29 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)sulfanyl-1-(4-methoxy-1-methylpyrazol-5-yl)-N-methylethanamine is sourced from PubChem (CID 114656330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).