3-fluoro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline

C12H14FN3S — CID 62580140

IUPAC3-fluoro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline
SMILESCn1cc(SCCNc2cccc(F)c2)cn1
InChIInChI=1S/C12H14FN3S/c1-16-9-12(8-15-16)17-6-5-14-11-4-2-3-10(13)7-11/h2-4,7-9,14H,5-6H2,1H3
InChIKeyGSNIWHYQGQJSOL-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.76
Rot. Bonds5

About 3-fluoro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline

3-fluoro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline (PubChem CID 62580140) has the molecular formula C12H14FN3S and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-fluoro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline.

Molecular Properties

Compound Name3-fluoro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline
PubChem CID62580140
Molecular FormulaC12H14FN3S
Molecular Weight251.33 g/mol
Exact Mass251.09
IUPAC Name3-fluoro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline
SMILESCn1cc(SCCNc2cccc(F)c2)cn1
InChIInChI=1S/C12H14FN3S/c1-16-9-12(8-15-16)17-6-5-14-11-4-2-3-10(13)7-11/h2-4,7-9,14H,5-6H2,1H3
InChIKeyGSNIWHYQGQJSOL-UHFFFAOYSA-N
XLogP2.76
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.76
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 3-fluoro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline?
The IUPAC name of 3-fluoro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline (CID 62580140) is 3-fluoro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline.
What is the SMILES notation for 3-fluoro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline?
The canonical SMILES for 3-fluoro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline is Cn1cc(SCCNc2cccc(F)c2)cn1.
What is the InChIKey of 3-fluoro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline?
The InChIKey is GSNIWHYQGQJSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3S/c1-16-9-12(8-15-16)17-6-5-14-11-4-2-3-10(13)7-11/h2-4,7-9,14H,5-6H2,1H3.
What are the key properties of 3-fluoro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline?
3-fluoro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline has a molecular weight of 251.33 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline is sourced from PubChem (CID 62580140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).