2-chloro-4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]aniline

C13H15Cl2N3OS — CID 81202572

IUPAC2-chloro-4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]aniline
SMILESCCn1nc(C)c(Cl)c1CS(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C13H15Cl2N3OS/c1-3-18-12(13(15)8(2)17-18)7-20(19)9-4-5-11(16)10(14)6-9/h4-6H,3,7,16H2,1-2H3
InChIKeyTWIZDVGYTGXGCC-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.41
Rot. Bonds4

About 2-chloro-4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]aniline

2-chloro-4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]aniline (PubChem CID 81202572) has the molecular formula C13H15Cl2N3OS and a molecular weight of 332.26 g/mol. Its IUPAC name is 2-chloro-4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]aniline.

Molecular Properties

Compound Name2-chloro-4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]aniline
PubChem CID81202572
Molecular FormulaC13H15Cl2N3OS
Molecular Weight332.26 g/mol
Exact Mass331.03
IUPAC Name2-chloro-4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]aniline
SMILESCCn1nc(C)c(Cl)c1CS(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C13H15Cl2N3OS/c1-3-18-12(13(15)8(2)17-18)7-20(19)9-4-5-11(16)10(14)6-9/h4-6H,3,7,16H2,1-2H3
InChIKeyTWIZDVGYTGXGCC-UHFFFAOYSA-N
XLogP3.41
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.41
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-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-2-fluoroaniline
CID 81190496
4-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfinyl]-2-methylaniline
CID 81184973
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-5-chloroaniline
CID 81176081
4-benzylsulfinyl-2-chloroaniline
CID 81202131
2-chloro-4-[(1-methylpyrazol-4-yl)methylsulfinyl]aniline
CID 81202653
4-chloro-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline
CID 81180057
3-amino-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridin-4-one
CID 82990835
2-chloro-4-[(2-fluorophenyl)methylsulfinyl]aniline
CID 81202034
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(3,4-dichlorophenyl)ethanamine
CID 81491483
2-chloro-4-(2-methylbutylsulfinyl)aniline
CID 81201524
5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]aniline
CID 81185909
1-(2-amino-5-methoxyphenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116602566

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]aniline?
The IUPAC name of 2-chloro-4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]aniline (CID 81202572) is 2-chloro-4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]aniline.
What is the SMILES notation for 2-chloro-4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]aniline?
The canonical SMILES for 2-chloro-4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]aniline is CCn1nc(C)c(Cl)c1CS(=O)c1ccc(N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]aniline?
The InChIKey is TWIZDVGYTGXGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3OS/c1-3-18-12(13(15)8(2)17-18)7-20(19)9-4-5-11(16)10(14)6-9/h4-6H,3,7,16H2,1-2H3.
What are the key properties of 2-chloro-4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]aniline?
2-chloro-4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]aniline has a molecular weight of 332.26 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]aniline is sourced from PubChem (CID 81202572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).