4-chloro-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline

C12H13Cl2N3OS — CID 81180057

IUPAC4-chloro-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline
SMILESCc1nn(C)c(CS(=O)c2cc(Cl)ccc2N)c1Cl
InChIInChI=1S/C12H13Cl2N3OS/c1-7-12(14)10(17(2)16-7)6-19(18)11-5-8(13)3-4-9(11)15/h3-5H,6,15H2,1-2H3
InChIKeyGPEAJUTZNKCOGV-UHFFFAOYSA-N
MW318.23 g/mol
LogP2.93
Rot. Bonds3

About 4-chloro-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline

4-chloro-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline (PubChem CID 81180057) has the molecular formula C12H13Cl2N3OS and a molecular weight of 318.23 g/mol. Its IUPAC name is 4-chloro-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline
PubChem CID81180057
Molecular FormulaC12H13Cl2N3OS
Molecular Weight318.23 g/mol
Exact Mass317.02
IUPAC Name4-chloro-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline
SMILESCc1nn(C)c(CS(=O)c2cc(Cl)ccc2N)c1Cl
InChIInChI=1S/C12H13Cl2N3OS/c1-7-12(14)10(17(2)16-7)6-19(18)11-5-8(13)3-4-9(11)15/h3-5H,6,15H2,1-2H3
InChIKeyGPEAJUTZNKCOGV-UHFFFAOYSA-N
XLogP2.93
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 52.93
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-chloro-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline?
The IUPAC name of 4-chloro-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline (CID 81180057) is 4-chloro-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline.
What is the SMILES notation for 4-chloro-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline?
The canonical SMILES for 4-chloro-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline is Cc1nn(C)c(CS(=O)c2cc(Cl)ccc2N)c1Cl.
What is the InChIKey of 4-chloro-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline?
The InChIKey is GPEAJUTZNKCOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3OS/c1-7-12(14)10(17(2)16-7)6-19(18)11-5-8(13)3-4-9(11)15/h3-5H,6,15H2,1-2H3.
What are the key properties of 4-chloro-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline?
4-chloro-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline has a molecular weight of 318.23 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline is sourced from PubChem (CID 81180057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).