2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-5-chloroaniline

C13H15BrClN3OS — CID 81176081

IUPAC2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-5-chloroaniline
SMILESCCn1nc(C)c(Br)c1CS(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C13H15BrClN3OS/c1-3-18-11(13(14)8(2)17-18)7-20(19)12-5-4-9(15)6-10(12)16/h4-6H,3,7,16H2,1-2H3
InChIKeyMTNHQVXMRYKNOZ-UHFFFAOYSA-N
MW376.71 g/mol
LogP3.52
Rot. Bonds4

About 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-5-chloroaniline

2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-5-chloroaniline (PubChem CID 81176081) has the molecular formula C13H15BrClN3OS and a molecular weight of 376.71 g/mol. Its IUPAC name is 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-5-chloroaniline.

Molecular Properties

Compound Name2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-5-chloroaniline
PubChem CID81176081
Molecular FormulaC13H15BrClN3OS
Molecular Weight376.71 g/mol
Exact Mass374.98
IUPAC Name2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-5-chloroaniline
SMILESCCn1nc(C)c(Br)c1CS(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C13H15BrClN3OS/c1-3-18-11(13(14)8(2)17-18)7-20(19)12-5-4-9(15)6-10(12)16/h4-6H,3,7,16H2,1-2H3
InChIKeyMTNHQVXMRYKNOZ-UHFFFAOYSA-N
XLogP3.52
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.71
LogP ≤ 53.52
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-ethyl-3-methylpyrazol-5-yl)methylsulfonyl]-5-chloroaniline
CID 81175587
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
2-chloro-4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]aniline
CID 81202572
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(5-chloro-2-methylphenyl)ethanamine
CID 104998174
4-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfinyl]-2-methylaniline
CID 81184973
5-chloro-2-propylsulfinylaniline
CID 81175936
5-chloro-2-[(4-chlorophenyl)methylsulfinyl]aniline
CID 81175311
4-chloro-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline
CID 81180057
3-bromo-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline
CID 82840695
1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]propan-2-amine
CID 81189891
5-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]aniline
CID 81176456

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-5-chloroaniline?
The IUPAC name of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-5-chloroaniline (CID 81176081) is 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-5-chloroaniline.
What is the SMILES notation for 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-5-chloroaniline?
The canonical SMILES for 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-5-chloroaniline is CCn1nc(C)c(Br)c1CS(=O)c1ccc(Cl)cc1N.
What is the InChIKey of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-5-chloroaniline?
The InChIKey is MTNHQVXMRYKNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3OS/c1-3-18-11(13(14)8(2)17-18)7-20(19)12-5-4-9(15)6-10(12)16/h4-6H,3,7,16H2,1-2H3.
What are the key properties of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-5-chloroaniline?
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-5-chloroaniline has a molecular weight of 376.71 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-5-chloroaniline is sourced from PubChem (CID 81176081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).