[2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-5-fluorophenyl]methanamine

C13H16FN3S — CID 63289695

IUPAC[2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-5-fluorophenyl]methanamine
SMILESCc1cc(SCc2ccc(F)cc2CN)n(C)n1
InChIInChI=1S/C13H16FN3S/c1-9-5-13(17(2)16-9)18-8-10-3-4-12(14)6-11(10)7-15/h3-6H,7-8,15H2,1-2H3
InChIKeyQSYOVMXFZJQXQI-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.62
Rot. Bonds4

About [2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-5-fluorophenyl]methanamine

[2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-5-fluorophenyl]methanamine (PubChem CID 63289695) has the molecular formula C13H16FN3S and a molecular weight of 265.36 g/mol. Its IUPAC name is [2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-5-fluorophenyl]methanamine.

Molecular Properties

Compound Name[2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-5-fluorophenyl]methanamine
PubChem CID63289695
Molecular FormulaC13H16FN3S
Molecular Weight265.36 g/mol
Exact Mass265.10
IUPAC Name[2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-5-fluorophenyl]methanamine
SMILESCc1cc(SCc2ccc(F)cc2CN)n(C)n1
InChIInChI=1S/C13H16FN3S/c1-9-5-13(17(2)16-9)18-8-10-3-4-12(14)6-11(10)7-15/h3-6H,7-8,15H2,1-2H3
InChIKeyQSYOVMXFZJQXQI-UHFFFAOYSA-N
XLogP2.62
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US11312688, Example 355
CID 66664885
3-(4-chloro-2-fluorophenyl)-1-methyl-5-methylthio-1H-pyrazole
CID 15672355
4-Methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylaniline
CID 19067684
1-Cyclohexyl-5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazole
CID 22909708
3-(2,5-Difluorophenyl)-1-methyl-5-methylsulfonylpyrazole
CID 53739886
3-(2-Fluoro-4,5-dimethylphenyl)-1,4-dimethyl-5-methylsulfinylpyrazole
CID 53980552
3-(2,5-Difluorophenyl)-1-methyl-5-methylsulfanylpyrazole
CID 54042889
3-(2-Fluoro-4,5-dimethylphenyl)-1,4-dimethyl-5-methylsulfanylpyrazole
CID 54248420
5-(2,5-Difluorophenyl)-1-methyl-3-methylsulfanylpyrazole
CID 54359689
3-(2,4-Difluorophenyl)-1-methyl-5-(methylsulfanyl)-1H-pyrazole
CID 54395109
[4-[(2,5-Dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]boronic acid
CID 55070913
N-[(5-fluoro-2-methylphenyl)methyl]-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanamine
CID 58329667

Frequently Asked Questions

What is the IUPAC name of [2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-5-fluorophenyl]methanamine?
The IUPAC name of [2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-5-fluorophenyl]methanamine (CID 63289695) is [2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-5-fluorophenyl]methanamine.
What is the SMILES notation for [2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-5-fluorophenyl]methanamine?
The canonical SMILES for [2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-5-fluorophenyl]methanamine is Cc1cc(SCc2ccc(F)cc2CN)n(C)n1.
What is the InChIKey of [2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-5-fluorophenyl]methanamine?
The InChIKey is QSYOVMXFZJQXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3S/c1-9-5-13(17(2)16-9)18-8-10-3-4-12(14)6-11(10)7-15/h3-6H,7-8,15H2,1-2H3.
What are the key properties of [2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-5-fluorophenyl]methanamine?
[2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-5-fluorophenyl]methanamine has a molecular weight of 265.36 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-5-fluorophenyl]methanamine is sourced from PubChem (CID 63289695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).