3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline

C13H15F2N3S — CID 64772644

IUPAC3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline
SMILESCC(C)n1ccc(CSc2c(F)cc(N)cc2F)n1
InChIInChI=1S/C13H15F2N3S/c1-8(2)18-4-3-10(17-18)7-19-13-11(14)5-9(16)6-12(13)15/h3-6,8H,7,16H2,1-2H3
InChIKeyRGZLOELUYOOCKJ-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.62
Rot. Bonds4

About 3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline

3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline (PubChem CID 64772644) has the molecular formula C13H15F2N3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline
PubChem CID64772644
Molecular FormulaC13H15F2N3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline
SMILESCC(C)n1ccc(CSc2c(F)cc(N)cc2F)n1
InChIInChI=1S/C13H15F2N3S/c1-8(2)18-4-3-10(17-18)7-19-13-11(14)5-9(16)6-12(13)15/h3-6,8H,7,16H2,1-2H3
InChIKeyRGZLOELUYOOCKJ-UHFFFAOYSA-N
XLogP3.62
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.62
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-methylpyrazol-3-yl)methylsulfanyl]aniline
CID 82878022
3-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline
CID 79133399
3-fluoro-4-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline
CID 64785904
3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline
CID 64772814
3-fluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline
CID 81192798
1-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]propan-2-amine
CID 66219953
4-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]pyridin-3-amine
CID 64771834
(1-propan-2-ylpyrazol-3-yl)methyl 5-amino-2-fluorobenzoate
CID 64772472
3,5-difluoro-4-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline
CID 107052228
2-(2,4-dichloro-5-fluorophenyl)-1-(1-propan-2-ylpyrazol-3-yl)propan-2-amine
CID 64772421
3,5-difluoro-4-(quinolin-2-ylmethylsulfanyl)aniline
CID 61359855
[1-(4-bromo-3-fluorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethyl]hydrazine
CID 105312758

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline?
The IUPAC name of 3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline (CID 64772644) is 3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline?
The canonical SMILES for 3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline is CC(C)n1ccc(CSc2c(F)cc(N)cc2F)n1.
What is the InChIKey of 3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline?
The InChIKey is RGZLOELUYOOCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3S/c1-8(2)18-4-3-10(17-18)7-19-13-11(14)5-9(16)6-12(13)15/h3-6,8H,7,16H2,1-2H3.
What are the key properties of 3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline?
3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline has a molecular weight of 283.35 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline is sourced from PubChem (CID 64772644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).