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

C14H18BrN3OS — CID 81191745

IUPAC4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-3-methylaniline
SMILESCCc1nn(C)c(CS(=O)c2ccc(N)cc2C)c1Br
InChIInChI=1S/C14H18BrN3OS/c1-4-11-14(15)12(18(3)17-11)8-20(19)13-6-5-10(16)7-9(13)2/h5-7H,4,8,16H2,1-3H3
InChIKeyQJJCAFGJFDHERJ-UHFFFAOYSA-N
MW356.29 g/mol
LogP2.94
Rot. Bonds4

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

4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-3-methylaniline (PubChem CID 81191745) 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)methylsulfinyl]-3-methylaniline.

Molecular Properties

Compound Name4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-3-methylaniline
PubChem CID81191745
Molecular FormulaC14H18BrN3OS
Molecular Weight356.29 g/mol
Exact Mass355.04
IUPAC Name4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-3-methylaniline
SMILESCCc1nn(C)c(CS(=O)c2ccc(N)cc2C)c1Br
InChIInChI=1S/C14H18BrN3OS/c1-4-11-14(15)12(18(3)17-11)8-20(19)13-6-5-10(16)7-9(13)2/h5-7H,4,8,16H2,1-3H3
InChIKeyQJJCAFGJFDHERJ-UHFFFAOYSA-N
XLogP2.94
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-3-methylaniline?
The IUPAC name of 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-3-methylaniline (CID 81191745) is 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-3-methylaniline.
What is the SMILES notation for 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-3-methylaniline?
The canonical SMILES for 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-3-methylaniline is CCc1nn(C)c(CS(=O)c2ccc(N)cc2C)c1Br.
What is the InChIKey of 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-3-methylaniline?
The InChIKey is QJJCAFGJFDHERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3OS/c1-4-11-14(15)12(18(3)17-11)8-20(19)13-6-5-10(16)7-9(13)2/h5-7H,4,8,16H2,1-3H3.
What are the key properties of 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-3-methylaniline?
4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-3-methylaniline has a molecular weight of 356.29 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-3-methylaniline is sourced from PubChem (CID 81191745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).