4-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfinyl]-2-methylaniline

C15H20BrN3OS — CID 81184973

IUPAC4-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfinyl]-2-methylaniline
SMILESCCc1nn(CC)c(CS(=O)c2ccc(N)c(C)c2)c1Br
InChIInChI=1S/C15H20BrN3OS/c1-4-13-15(16)14(19(5-2)18-13)9-21(20)11-6-7-12(17)10(3)8-11/h6-8H,4-5,9,17H2,1-3H3
InChIKeyNIQCENGIAXYOMN-UHFFFAOYSA-N
MW370.32 g/mol
LogP3.43
Rot. Bonds5

About 4-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfinyl]-2-methylaniline

4-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfinyl]-2-methylaniline (PubChem CID 81184973) has the molecular formula C15H20BrN3OS and a molecular weight of 370.32 g/mol. Its IUPAC name is 4-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfinyl]-2-methylaniline.

Molecular Properties

Compound Name4-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfinyl]-2-methylaniline
PubChem CID81184973
Molecular FormulaC15H20BrN3OS
Molecular Weight370.32 g/mol
Exact Mass369.05
IUPAC Name4-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfinyl]-2-methylaniline
SMILESCCc1nn(CC)c(CS(=O)c2ccc(N)c(C)c2)c1Br
InChIInChI=1S/C15H20BrN3OS/c1-4-13-15(16)14(19(5-2)18-13)9-21(20)11-6-7-12(17)10(3)8-11/h6-8H,4-5,9,17H2,1-3H3
InChIKeyNIQCENGIAXYOMN-UHFFFAOYSA-N
XLogP3.43
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 53.43
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

2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfinyl]-3-chloroaniline
CID 81185650
2-chloro-4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]aniline
CID 81202572
5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]aniline
CID 81185909
4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-2-fluoroaniline
CID 81190496
4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-3-methylaniline
CID 81191745
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-5-chloroaniline
CID 81176081
2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-4-chloroaniline
CID 79528676
4-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylaniline
CID 81181493
2-methyl-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline
CID 81182330
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2,4-dimethylphenyl)ethanamine
CID 105002333
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-bromo-4-methylphenyl)ethanone
CID 115779399
1-(5-amino-2-bromophenyl)-2-(4-bromo-1,3-diethylpyrazol-5-yl)ethanone
CID 116602791

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfinyl]-2-methylaniline?
The IUPAC name of 4-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfinyl]-2-methylaniline (CID 81184973) is 4-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfinyl]-2-methylaniline.
What is the SMILES notation for 4-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfinyl]-2-methylaniline?
The canonical SMILES for 4-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfinyl]-2-methylaniline is CCc1nn(CC)c(CS(=O)c2ccc(N)c(C)c2)c1Br.
What is the InChIKey of 4-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfinyl]-2-methylaniline?
The InChIKey is NIQCENGIAXYOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3OS/c1-4-13-15(16)14(19(5-2)18-13)9-21(20)11-6-7-12(17)10(3)8-11/h6-8H,4-5,9,17H2,1-3H3.
What are the key properties of 4-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfinyl]-2-methylaniline?
4-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfinyl]-2-methylaniline has a molecular weight of 370.32 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfinyl]-2-methylaniline is sourced from PubChem (CID 81184973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).