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

C14H18BrN3OS — CID 79829816

IUPAC4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-3-methoxyaniline
SMILESCCc1nn(C)c(CSc2ccc(N)cc2OC)c1Br
InChIInChI=1S/C14H18BrN3OS/c1-4-10-14(15)11(18(2)17-10)8-20-13-6-5-9(16)7-12(13)19-3/h5-7H,4,8,16H2,1-3H3
InChIKeyJBDRVOZOHZDZKV-UHFFFAOYSA-N
MW356.29 g/mol
LogP3.63
Rot. Bonds5

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

4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-3-methoxyaniline (PubChem CID 79829816) has the molecular formula C14H18BrN3OS and a molecular weight of 356.29 g/mol. Its IUPAC name is 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-3-methoxyaniline.

Molecular Properties

Compound Name4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-3-methoxyaniline
PubChem CID79829816
Molecular FormulaC14H18BrN3OS
Molecular Weight356.29 g/mol
Exact Mass355.04
IUPAC Name4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-3-methoxyaniline
SMILESCCc1nn(C)c(CSc2ccc(N)cc2OC)c1Br
InChIInChI=1S/C14H18BrN3OS/c1-4-10-14(15)11(18(2)17-10)8-20-13-6-5-9(16)7-12(13)19-3/h5-7H,4,8,16H2,1-3H3
InChIKeyJBDRVOZOHZDZKV-UHFFFAOYSA-N
XLogP3.63
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-2-methylaniline
CID 79144163
3-methoxy-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline
CID 82866952
4-bromo-5-[(2,5-dibromo-4-methoxyphenoxy)methyl]-3-ethyl-1-methylpyrazole
CID 79406350
1-(4-aminophenyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanol
CID 106695456
3-methoxy-4-[(3-propylimidazol-4-yl)methylsulfanyl]aniline
CID 79830262
4-[(2-bromophenyl)methylsulfanyl]-3-methoxyaniline
CID 79822264
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-methoxyaniline
CID 79823394
3-methoxy-4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline
CID 79822172
3-methoxy-4-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline
CID 102881474
3-methoxy-4-(2-methylidenebutylsulfanyl)aniline
CID 79830261
3-methoxy-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline
CID 79830804
1-(3-bromo-4-methoxyphenyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanamine
CID 104998494

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-3-methoxyaniline?
The IUPAC name of 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-3-methoxyaniline (CID 79829816) is 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-3-methoxyaniline.
What is the SMILES notation for 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-3-methoxyaniline?
The canonical SMILES for 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-3-methoxyaniline is CCc1nn(C)c(CSc2ccc(N)cc2OC)c1Br.
What is the InChIKey of 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-3-methoxyaniline?
The InChIKey is JBDRVOZOHZDZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3OS/c1-4-10-14(15)11(18(2)17-10)8-20-13-6-5-9(16)7-12(13)19-3/h5-7H,4,8,16H2,1-3H3.
What are the key properties of 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-3-methoxyaniline?
4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-3-methoxyaniline has a molecular weight of 356.29 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-3-methoxyaniline is sourced from PubChem (CID 79829816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).