3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-2-methylaniline

C14H18BrN3S — CID 79144163

IUPAC3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-2-methylaniline
SMILESCCc1nn(C)c(CSc2cccc(N)c2C)c1Br
InChIInChI=1S/C14H18BrN3S/c1-4-11-14(15)12(18(3)17-11)8-19-13-7-5-6-10(16)9(13)2/h5-7H,4,8,16H2,1-3H3
InChIKeyPFCOCQISFGFRDB-UHFFFAOYSA-N
MW340.29 g/mol
LogP3.93
Rot. Bonds4

About 3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-2-methylaniline

3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-2-methylaniline (PubChem CID 79144163) has the molecular formula C14H18BrN3S and a molecular weight of 340.29 g/mol. Its IUPAC name is 3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-2-methylaniline.

Molecular Properties

Compound Name3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-2-methylaniline
PubChem CID79144163
Molecular FormulaC14H18BrN3S
Molecular Weight340.29 g/mol
Exact Mass339.04
IUPAC Name3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-2-methylaniline
SMILESCCc1nn(C)c(CSc2cccc(N)c2C)c1Br
InChIInChI=1S/C14H18BrN3S/c1-4-11-14(15)12(18(3)17-11)8-19-13-7-5-6-10(16)9(13)2/h5-7H,4,8,16H2,1-3H3
InChIKeyPFCOCQISFGFRDB-UHFFFAOYSA-N
XLogP3.93
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-3-methoxyaniline
CID 79829816
3-[(4-ethylphenyl)methylsulfanyl]-2-methylaniline
CID 79143941
[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(4-methylphenyl)ethyl]hydrazine
CID 105194397
1-(4-aminophenyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanol
CID 106695456
(1R)-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(4-methylphenyl)ethanamine
CID 81355776
4-bromo-5-(bromomethyl)-3-ethyl-1-methylpyrazole
CID 81223578
[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3,4-dimethylphenyl)ethyl]hydrazine
CID 105314872
3-amino-2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzamide
CID 107873569
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chloro-2-methylphenyl)ethanol
CID 107103386
2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]aniline
CID 112650543
4-bromo-5-[(4-chlorophenyl)methylsulfanylmethyl]-3-ethyl-1-methylpyrazole
CID 114791433
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,4-dimethylphenyl)ethanamine
CID 104994444

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-2-methylaniline?
The IUPAC name of 3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-2-methylaniline (CID 79144163) is 3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-2-methylaniline.
What is the SMILES notation for 3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-2-methylaniline?
The canonical SMILES for 3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-2-methylaniline is CCc1nn(C)c(CSc2cccc(N)c2C)c1Br.
What is the InChIKey of 3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-2-methylaniline?
The InChIKey is PFCOCQISFGFRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3S/c1-4-11-14(15)12(18(3)17-11)8-19-13-7-5-6-10(16)9(13)2/h5-7H,4,8,16H2,1-3H3.
What are the key properties of 3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-2-methylaniline?
3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-2-methylaniline has a molecular weight of 340.29 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-2-methylaniline is sourced from PubChem (CID 79144163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).