4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-2-fluoroaniline

C13H15ClFN3OS — CID 81190496

IUPAC4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-2-fluoroaniline
SMILESCCn1nc(C)c(Cl)c1CS(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C13H15ClFN3OS/c1-3-18-12(13(14)8(2)17-18)7-20(19)9-4-5-11(16)10(15)6-9/h4-6H,3,7,16H2,1-2H3
InChIKeyLRSRPMZDEWETFS-UHFFFAOYSA-N
MW315.80 g/mol
LogP2.89
Rot. Bonds4

About 4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-2-fluoroaniline

4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-2-fluoroaniline (PubChem CID 81190496) has the molecular formula C13H15ClFN3OS and a molecular weight of 315.80 g/mol. Its IUPAC name is 4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-2-fluoroaniline.

Molecular Properties

Compound Name4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-2-fluoroaniline
PubChem CID81190496
Molecular FormulaC13H15ClFN3OS
Molecular Weight315.80 g/mol
Exact Mass315.06
IUPAC Name4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-2-fluoroaniline
SMILESCCn1nc(C)c(Cl)c1CS(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C13H15ClFN3OS/c1-3-18-12(13(14)8(2)17-18)7-20(19)9-4-5-11(16)10(15)6-9/h4-6H,3,7,16H2,1-2H3
InChIKeyLRSRPMZDEWETFS-UHFFFAOYSA-N
XLogP2.89
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 52.89
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-chloro-4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]aniline
CID 81202572
4-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfinyl]-2-fluoroaniline
CID 81191250
4-[(3,4-dichlorophenyl)methylsulfinyl]-2-fluoroaniline
CID 81190837
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-5-chloroaniline
CID 81176081
4-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-2-fluoroaniline
CID 81191085
4-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfinyl]-2-methylaniline
CID 81184973
2-fluoro-4-[(1-methylpyrazol-3-yl)methylsulfinyl]aniline
CID 82882069
4-chloro-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline
CID 81180057
2-fluoro-4-[(4-propan-2-ylphenyl)methylsulfinyl]aniline
CID 81191175
2-fluoro-4-pentylsulfinylaniline
CID 81190922
1-(2-amino-5-methoxyphenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116602566
2-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-fluoroaniline
CID 107528314

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-2-fluoroaniline?
The IUPAC name of 4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-2-fluoroaniline (CID 81190496) is 4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-2-fluoroaniline.
What is the SMILES notation for 4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-2-fluoroaniline?
The canonical SMILES for 4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-2-fluoroaniline is CCn1nc(C)c(Cl)c1CS(=O)c1ccc(N)c(F)c1.
What is the InChIKey of 4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-2-fluoroaniline?
The InChIKey is LRSRPMZDEWETFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3OS/c1-3-18-12(13(14)8(2)17-18)7-20(19)9-4-5-11(16)10(15)6-9/h4-6H,3,7,16H2,1-2H3.
What are the key properties of 4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-2-fluoroaniline?
4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-2-fluoroaniline has a molecular weight of 315.80 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-2-fluoroaniline is sourced from PubChem (CID 81190496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).