2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-ethoxy-5-fluoroaniline

C13H16FN3OS — CID 63591836

IUPAC2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-ethoxy-5-fluoroaniline
SMILESCCOc1cc(Sc2cc(C)nn2C)c(N)cc1F
InChIInChI=1S/C13H16FN3OS/c1-4-18-11-7-12(10(15)6-9(11)14)19-13-5-8(2)16-17(13)3/h5-7H,4,15H2,1-3H3
InChIKeyFGLGGUNGYQFLMZ-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.00
Rot. Bonds4

About 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-ethoxy-5-fluoroaniline

2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-ethoxy-5-fluoroaniline (PubChem CID 63591836) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-ethoxy-5-fluoroaniline.

Molecular Properties

Compound Name2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-ethoxy-5-fluoroaniline
PubChem CID63591836
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-ethoxy-5-fluoroaniline
SMILESCCOc1cc(Sc2cc(C)nn2C)c(N)cc1F
InChIInChI=1S/C13H16FN3OS/c1-4-18-11-7-12(10(15)6-9(11)14)19-13-5-8(2)16-17(13)3/h5-7H,4,15H2,1-3H3
InChIKeyFGLGGUNGYQFLMZ-UHFFFAOYSA-N
XLogP3.00
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-ethoxy-5-fluoroaniline?
The IUPAC name of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-ethoxy-5-fluoroaniline (CID 63591836) is 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-ethoxy-5-fluoroaniline.
What is the SMILES notation for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-ethoxy-5-fluoroaniline?
The canonical SMILES for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-ethoxy-5-fluoroaniline is CCOc1cc(Sc2cc(C)nn2C)c(N)cc1F.
What is the InChIKey of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-ethoxy-5-fluoroaniline?
The InChIKey is FGLGGUNGYQFLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS/c1-4-18-11-7-12(10(15)6-9(11)14)19-13-5-8(2)16-17(13)3/h5-7H,4,15H2,1-3H3.
What are the key properties of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-ethoxy-5-fluoroaniline?
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-ethoxy-5-fluoroaniline has a molecular weight of 281.36 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-ethoxy-5-fluoroaniline is sourced from PubChem (CID 63591836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).