N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2-fluoroaniline

C13H16FN3S — CID 62581356

IUPACN-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2-fluoroaniline
SMILESCc1cc(SCCNc2ccccc2F)n(C)n1
InChIInChI=1S/C13H16FN3S/c1-10-9-13(17(2)16-10)18-8-7-15-12-6-4-3-5-11(12)14/h3-6,9,15H,7-8H2,1-2H3
InChIKeyAETAOIJKQTUYDW-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.07
Rot. Bonds5

About N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2-fluoroaniline

N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2-fluoroaniline (PubChem CID 62581356) has the molecular formula C13H16FN3S and a molecular weight of 265.36 g/mol. Its IUPAC name is N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2-fluoroaniline.

Molecular Properties

Compound NameN-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2-fluoroaniline
PubChem CID62581356
Molecular FormulaC13H16FN3S
Molecular Weight265.36 g/mol
Exact Mass265.10
IUPAC NameN-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2-fluoroaniline
SMILESCc1cc(SCCNc2ccccc2F)n(C)n1
InChIInChI=1S/C13H16FN3S/c1-10-9-13(17(2)16-10)18-8-7-15-12-6-4-3-5-11(12)14/h3-6,9,15H,7-8H2,1-2H3
InChIKeyAETAOIJKQTUYDW-UHFFFAOYSA-N
XLogP3.07
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2-fluoroaniline?
The IUPAC name of N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2-fluoroaniline (CID 62581356) is N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2-fluoroaniline.
What is the SMILES notation for N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2-fluoroaniline?
The canonical SMILES for N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2-fluoroaniline is Cc1cc(SCCNc2ccccc2F)n(C)n1.
What is the InChIKey of N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2-fluoroaniline?
The InChIKey is AETAOIJKQTUYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3S/c1-10-9-13(17(2)16-10)18-8-7-15-12-6-4-3-5-11(12)14/h3-6,9,15H,7-8H2,1-2H3.
What are the key properties of N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2-fluoroaniline?
N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2-fluoroaniline has a molecular weight of 265.36 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2-fluoroaniline is sourced from PubChem (CID 62581356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).