4-chloro-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]aniline

C15H20ClN3OS — CID 81201622

IUPAC4-chloro-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]aniline
SMILESCCC(CC)n1ccc(CS(=O)c2cc(N)ccc2Cl)n1
InChIInChI=1S/C15H20ClN3OS/c1-3-13(4-2)19-8-7-12(18-19)10-21(20)15-9-11(17)5-6-14(15)16/h5-9,13H,3-4,10,17H2,1-2H3
InChIKeyDEHYIMJKIYOXCT-UHFFFAOYSA-N
MW325.87 g/mol
LogP3.79
Rot. Bonds6

About 4-chloro-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]aniline

4-chloro-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]aniline (PubChem CID 81201622) has the molecular formula C15H20ClN3OS and a molecular weight of 325.87 g/mol. Its IUPAC name is 4-chloro-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]aniline.

Molecular Properties

Compound Name4-chloro-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]aniline
PubChem CID81201622
Molecular FormulaC15H20ClN3OS
Molecular Weight325.87 g/mol
Exact Mass325.10
IUPAC Name4-chloro-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]aniline
SMILESCCC(CC)n1ccc(CS(=O)c2cc(N)ccc2Cl)n1
InChIInChI=1S/C15H20ClN3OS/c1-3-13(4-2)19-8-7-12(18-19)10-21(20)15-9-11(17)5-6-14(15)16/h5-9,13H,3-4,10,17H2,1-2H3
InChIKeyDEHYIMJKIYOXCT-UHFFFAOYSA-N
XLogP3.79
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.87
LogP ≤ 53.79
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-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]aniline?
The IUPAC name of 4-chloro-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]aniline (CID 81201622) is 4-chloro-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]aniline.
What is the SMILES notation for 4-chloro-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]aniline?
The canonical SMILES for 4-chloro-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]aniline is CCC(CC)n1ccc(CS(=O)c2cc(N)ccc2Cl)n1.
What is the InChIKey of 4-chloro-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]aniline?
The InChIKey is DEHYIMJKIYOXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3OS/c1-3-13(4-2)19-8-7-12(18-19)10-21(20)15-9-11(17)5-6-14(15)16/h5-9,13H,3-4,10,17H2,1-2H3.
What are the key properties of 4-chloro-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]aniline?
4-chloro-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]aniline has a molecular weight of 325.87 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]aniline is sourced from PubChem (CID 81201622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).