5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline

C12H14FN3S — CID 103003142

IUPAC5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline
SMILESCn1nccc1CCSc1ccc(F)cc1N
InChIInChI=1S/C12H14FN3S/c1-16-10(4-6-15-16)5-7-17-12-3-2-9(13)8-11(12)14/h2-4,6,8H,5,7,14H2,1H3
InChIKeyJNPJEAAHTOXNTE-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.48
Rot. Bonds4

About 5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline

5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline (PubChem CID 103003142) has the molecular formula C12H14FN3S and a molecular weight of 251.33 g/mol. Its IUPAC name is 5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline.

Molecular Properties

Compound Name5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline
PubChem CID103003142
Molecular FormulaC12H14FN3S
Molecular Weight251.33 g/mol
Exact Mass251.09
IUPAC Name5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline
SMILESCn1nccc1CCSc1ccc(F)cc1N
InChIInChI=1S/C12H14FN3S/c1-16-10(4-6-15-16)5-7-17-12-3-2-9(13)8-11(12)14/h2-4,6,8H,5,7,14H2,1H3
InChIKeyJNPJEAAHTOXNTE-UHFFFAOYSA-N
XLogP2.48
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.48
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

5-chloro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline
CID 103003123
4-methyl-3-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline
CID 103003186
2-(2-methylpyrazol-3-yl)ethyl 2-amino-4-fluorobenzoate
CID 103013686
5-fluoro-2-(3-methoxypropylsulfanyl)aniline
CID 60926666
4-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]phenol
CID 103013437
5-fluoro-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline
CID 54961016
5-fluoro-2-(pyridin-4-ylmethylsulfanyl)aniline
CID 43304430
5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline
CID 43304284
2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]-1,3-benzoxazol-6-amine
CID 103013697
(1R)-1-[4-fluoro-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]ethanamine
CID 102999823
3-(2-methylpyrazol-3-yl)-1-(3,4,5-trifluorophenyl)propan-1-amine
CID 103009601
5-[2-[4-(dimethoxymethyl)phenyl]sulfanylethyl]-1-methylpyrazole
CID 103015623

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline?
The IUPAC name of 5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline (CID 103003142) is 5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline.
What is the SMILES notation for 5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline?
The canonical SMILES for 5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline is Cn1nccc1CCSc1ccc(F)cc1N.
What is the InChIKey of 5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline?
The InChIKey is JNPJEAAHTOXNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3S/c1-16-10(4-6-15-16)5-7-17-12-3-2-9(13)8-11(12)14/h2-4,6,8H,5,7,14H2,1H3.
What are the key properties of 5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline?
5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline has a molecular weight of 251.33 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline is sourced from PubChem (CID 103003142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).