[3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-4-fluorophenyl]methanamine

C13H16FN3S — CID 55070584

IUPAC[3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-4-fluorophenyl]methanamine
SMILESCc1cc(SCc2cc(CN)ccc2F)n(C)n1
InChIInChI=1S/C13H16FN3S/c1-9-5-13(17(2)16-9)18-8-11-6-10(7-15)3-4-12(11)14/h3-6H,7-8,15H2,1-2H3
InChIKeyQVVPIYABZAKWJY-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.62
Rot. Bonds4

About [3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-4-fluorophenyl]methanamine

[3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-4-fluorophenyl]methanamine (PubChem CID 55070584) has the molecular formula C13H16FN3S and a molecular weight of 265.36 g/mol. Its IUPAC name is [3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-4-fluorophenyl]methanamine.

Molecular Properties

Compound Name[3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-4-fluorophenyl]methanamine
PubChem CID55070584
Molecular FormulaC13H16FN3S
Molecular Weight265.36 g/mol
Exact Mass265.10
IUPAC Name[3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-4-fluorophenyl]methanamine
SMILESCc1cc(SCc2cc(CN)ccc2F)n(C)n1
InChIInChI=1S/C13H16FN3S/c1-9-5-13(17(2)16-9)18-8-11-6-10(7-15)3-4-12(11)14/h3-6H,7-8,15H2,1-2H3
InChIKeyQVVPIYABZAKWJY-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
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-methylsulfanylphenyl)methanamine
CID 26690925
(NZ)-N-[1-(1-methyl-3-phenylpyrazol-5-yl)-2-phenylsulfanylethylidene]hydroxylamine
CID 136230152
3-(4-Chloro-2-fluoro-5-methylphenyl)-5-methylsulfanyl-1-propan-2-ylpyrazole
CID 15672349
4-Methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylaniline
CID 19067684
[1-Methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol
CID 20622980
3-(2,5-Difluorophenyl)-1-methyl-5-methylsulfonylpyrazole
CID 53739886
3-(2-Fluoro-4-isocyano-5-methylphenyl)-1,4-dimethyl-5-methylsulfanylpyrazole
CID 53956021
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

Frequently Asked Questions

What is the IUPAC name of [3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-4-fluorophenyl]methanamine?
The IUPAC name of [3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-4-fluorophenyl]methanamine (CID 55070584) is [3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-4-fluorophenyl]methanamine.
What is the SMILES notation for [3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-4-fluorophenyl]methanamine?
The canonical SMILES for [3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-4-fluorophenyl]methanamine is Cc1cc(SCc2cc(CN)ccc2F)n(C)n1.
What is the InChIKey of [3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-4-fluorophenyl]methanamine?
The InChIKey is QVVPIYABZAKWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3S/c1-9-5-13(17(2)16-9)18-8-11-6-10(7-15)3-4-12(11)14/h3-6H,7-8,15H2,1-2H3.
What are the key properties of [3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-4-fluorophenyl]methanamine?
[3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-4-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 [3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-4-fluorophenyl]methanamine is sourced from PubChem (CID 55070584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).