3-fluoro-4-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline

C15H20FN3S — CID 64785904

IUPAC3-fluoro-4-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline
SMILESCCC(CC)n1ccc(CSc2ccc(N)cc2F)n1
InChIInChI=1S/C15H20FN3S/c1-3-13(4-2)19-8-7-12(18-19)10-20-15-6-5-11(17)9-14(15)16/h5-9,13H,3-4,10,17H2,1-2H3
InChIKeyDQCRBITYBBIDJJ-UHFFFAOYSA-N
MW293.41 g/mol
LogP4.26
Rot. Bonds6

About 3-fluoro-4-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline

3-fluoro-4-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline (PubChem CID 64785904) has the molecular formula C15H20FN3S and a molecular weight of 293.41 g/mol. Its IUPAC name is 3-fluoro-4-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline
PubChem CID64785904
Molecular FormulaC15H20FN3S
Molecular Weight293.41 g/mol
Exact Mass293.14
IUPAC Name3-fluoro-4-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline
SMILESCCC(CC)n1ccc(CSc2ccc(N)cc2F)n1
InChIInChI=1S/C15H20FN3S/c1-3-13(4-2)19-8-7-12(18-19)10-20-15-6-5-11(17)9-14(15)16/h5-9,13H,3-4,10,17H2,1-2H3
InChIKeyDQCRBITYBBIDJJ-UHFFFAOYSA-N
XLogP4.26
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.26
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-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]pyrimidine-4,6-diamine
CID 64783969
3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline
CID 64772644
4-bromo-2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline
CID 79533903
5-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 64786093
3,5-difluoro-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline
CID 82878022
4-(2-aminoethylsulfanyl)-3-fluoroaniline
CID 61320399
5-bromo-4-fluoro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline
CID 103483064
3-fluoro-4-(1,3-thiazol-4-ylmethylsulfanyl)aniline
CID 43303709
3-methoxy-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline
CID 82866952
2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]ethanol
CID 64783656
3-fluoro-4-pentylsulfanylaniline
CID 43303727
4-[2-(dimethylamino)ethylsulfanyl]-3-fluoroaniline
CID 43303811

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline?
The IUPAC name of 3-fluoro-4-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline (CID 64785904) is 3-fluoro-4-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-fluoro-4-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-fluoro-4-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline is CCC(CC)n1ccc(CSc2ccc(N)cc2F)n1.
What is the InChIKey of 3-fluoro-4-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline?
The InChIKey is DQCRBITYBBIDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3S/c1-3-13(4-2)19-8-7-12(18-19)10-20-15-6-5-11(17)9-14(15)16/h5-9,13H,3-4,10,17H2,1-2H3.
What are the key properties of 3-fluoro-4-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline?
3-fluoro-4-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline has a molecular weight of 293.41 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline is sourced from PubChem (CID 64785904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).