4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-3-fluoroaniline

C12H13ClFN3S — CID 43303473

IUPAC4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-3-fluoroaniline
SMILESCc1nn(C)c(Cl)c1CSc1ccc(N)cc1F
InChIInChI=1S/C12H13ClFN3S/c1-7-9(12(13)17(2)16-7)6-18-11-4-3-8(15)5-10(11)14/h3-5H,6,15H2,1-2H3
InChIKeyJDEOXUOWUIXMCW-UHFFFAOYSA-N
MW285.77 g/mol
LogP3.40
Rot. Bonds3

About 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-3-fluoroaniline

4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-3-fluoroaniline (PubChem CID 43303473) has the molecular formula C12H13ClFN3S and a molecular weight of 285.77 g/mol. Its IUPAC name is 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-3-fluoroaniline
PubChem CID43303473
Molecular FormulaC12H13ClFN3S
Molecular Weight285.77 g/mol
Exact Mass285.05
IUPAC Name4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-3-fluoroaniline
SMILESCc1nn(C)c(Cl)c1CSc1ccc(N)cc1F
InChIInChI=1S/C12H13ClFN3S/c1-7-9(12(13)17(2)16-7)6-18-11-4-3-8(15)5-10(11)14/h3-5H,6,15H2,1-2H3
InChIKeyJDEOXUOWUIXMCW-UHFFFAOYSA-N
XLogP3.40
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 53.40
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-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-3-fluoroaniline?
The IUPAC name of 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-3-fluoroaniline (CID 43303473) is 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-3-fluoroaniline.
What is the SMILES notation for 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-3-fluoroaniline?
The canonical SMILES for 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-3-fluoroaniline is Cc1nn(C)c(Cl)c1CSc1ccc(N)cc1F.
What is the InChIKey of 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-3-fluoroaniline?
The InChIKey is JDEOXUOWUIXMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3S/c1-7-9(12(13)17(2)16-7)6-18-11-4-3-8(15)5-10(11)14/h3-5H,6,15H2,1-2H3.
What are the key properties of 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-3-fluoroaniline?
4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-3-fluoroaniline has a molecular weight of 285.77 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-3-fluoroaniline is sourced from PubChem (CID 43303473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).