3-fluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline

C13H16FN3OS — CID 81192798

IUPAC3-fluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline
SMILESCC(C)n1ccc(CS(=O)c2ccc(N)cc2F)n1
InChIInChI=1S/C13H16FN3OS/c1-9(2)17-6-5-11(16-17)8-19(18)13-4-3-10(15)7-12(13)14/h3-7,9H,8,15H2,1-2H3
InChIKeyHPGRMYYNBZOBNV-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.49
Rot. Bonds4

About 3-fluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline

3-fluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline (PubChem CID 81192798) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-fluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline
PubChem CID81192798
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name3-fluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline
SMILESCC(C)n1ccc(CS(=O)c2ccc(N)cc2F)n1
InChIInChI=1S/C13H16FN3OS/c1-9(2)17-6-5-11(16-17)8-19(18)13-4-3-10(15)7-12(13)14/h3-7,9H,8,15H2,1-2H3
InChIKeyHPGRMYYNBZOBNV-UHFFFAOYSA-N
XLogP2.49
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.49
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

3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline
CID 64772814
4-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]-3-chloroaniline
CID 81181639
3-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfinyl]aniline
CID 81193145
4-methoxy-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline
CID 81207055
2-methyl-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline
CID 81182330
4-methyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]aniline
CID 81191507
3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline
CID 64772644
4-chloro-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]aniline
CID 81201622
(1-propan-2-ylpyrazol-3-yl)methyl 5-amino-2-fluorobenzoate
CID 64772472
4-[(3,4-dimethylphenyl)methylsulfinyl]-3-fluoroaniline
CID 81192692
4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]butan-2-amine
CID 81195653
4-[(5-bromo-2-fluorophenyl)methylsulfinyl]-3-fluoroaniline
CID 81191662

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline?
The IUPAC name of 3-fluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline (CID 81192798) is 3-fluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline.
What is the SMILES notation for 3-fluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline?
The canonical SMILES for 3-fluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline is CC(C)n1ccc(CS(=O)c2ccc(N)cc2F)n1.
What is the InChIKey of 3-fluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline?
The InChIKey is HPGRMYYNBZOBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS/c1-9(2)17-6-5-11(16-17)8-19(18)13-4-3-10(15)7-12(13)14/h3-7,9H,8,15H2,1-2H3.
What are the key properties of 3-fluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline?
3-fluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline has a molecular weight of 281.36 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline is sourced from PubChem (CID 81192798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).