N-[[3-[amino(dihydroxy)-λ4-sulfanyl]-1-methylpyrazol-5-yl]methyl]-2,2,2-trifluoro-N-methylethanamine

C8H15F3N4O2S — CID 142529351

IUPACN-[[3-[amino(dihydroxy)-λ4-sulfanyl]-1-methylpyrazol-5-yl]methyl]-2,2,2-trifluoro-N-methylethanamine
SMILESCN(Cc1cc(S(N)(O)O)nn1C)CC(F)(F)F
InChIInChI=1S/C8H15F3N4O2S/c1-14(5-8(9,10)11)4-6-3-7(13-15(6)2)18(12,16)17/h3,16-17H,4-5,12H2,1-2H3
InChIKeyYKSHTRCQGJDLET-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.40
Rot. Bonds4

About N-[[3-[amino(dihydroxy)-λ4-sulfanyl]-1-methylpyrazol-5-yl]methyl]-2,2,2-trifluoro-N-methylethanamine

N-[[3-[amino(dihydroxy)-λ4-sulfanyl]-1-methylpyrazol-5-yl]methyl]-2,2,2-trifluoro-N-methylethanamine (PubChem CID 142529351) has the molecular formula C8H15F3N4O2S and a molecular weight of 288.30 g/mol. Its IUPAC name is N-[[3-[amino(dihydroxy)-λ4-sulfanyl]-1-methylpyrazol-5-yl]methyl]-2,2,2-trifluoro-N-methylethanamine.

Molecular Properties

Compound NameN-[[3-[amino(dihydroxy)-λ4-sulfanyl]-1-methylpyrazol-5-yl]methyl]-2,2,2-trifluoro-N-methylethanamine
PubChem CID142529351
Molecular FormulaC8H15F3N4O2S
Molecular Weight288.30 g/mol
Exact Mass288.09
IUPAC NameN-[[3-[amino(dihydroxy)-λ4-sulfanyl]-1-methylpyrazol-5-yl]methyl]-2,2,2-trifluoro-N-methylethanamine
SMILESCN(Cc1cc(S(N)(O)O)nn1C)CC(F)(F)F
InChIInChI=1S/C8H15F3N4O2S/c1-14(5-8(9,10)11)4-6-3-7(13-15(6)2)18(12,16)17/h3,16-17H,4-5,12H2,1-2H3
InChIKeyYKSHTRCQGJDLET-UHFFFAOYSA-N
XLogP1.40
TPSA87.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[amino(dihydroxy)-λ4-sulfanyl]-1-methylpyrazol-5-yl]methyl]-2,2,2-trifluoro-N-methylethanamine?
The IUPAC name of N-[[3-[amino(dihydroxy)-λ4-sulfanyl]-1-methylpyrazol-5-yl]methyl]-2,2,2-trifluoro-N-methylethanamine (CID 142529351) is N-[[3-[amino(dihydroxy)-λ4-sulfanyl]-1-methylpyrazol-5-yl]methyl]-2,2,2-trifluoro-N-methylethanamine.
What is the SMILES notation for N-[[3-[amino(dihydroxy)-λ4-sulfanyl]-1-methylpyrazol-5-yl]methyl]-2,2,2-trifluoro-N-methylethanamine?
The canonical SMILES for N-[[3-[amino(dihydroxy)-λ4-sulfanyl]-1-methylpyrazol-5-yl]methyl]-2,2,2-trifluoro-N-methylethanamine is CN(Cc1cc(S(N)(O)O)nn1C)CC(F)(F)F.
What is the InChIKey of N-[[3-[amino(dihydroxy)-λ4-sulfanyl]-1-methylpyrazol-5-yl]methyl]-2,2,2-trifluoro-N-methylethanamine?
The InChIKey is YKSHTRCQGJDLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N4O2S/c1-14(5-8(9,10)11)4-6-3-7(13-15(6)2)18(12,16)17/h3,16-17H,4-5,12H2,1-2H3.
What are the key properties of N-[[3-[amino(dihydroxy)-λ4-sulfanyl]-1-methylpyrazol-5-yl]methyl]-2,2,2-trifluoro-N-methylethanamine?
N-[[3-[amino(dihydroxy)-λ4-sulfanyl]-1-methylpyrazol-5-yl]methyl]-2,2,2-trifluoro-N-methylethanamine has a molecular weight of 288.30 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[amino(dihydroxy)-λ4-sulfanyl]-1-methylpyrazol-5-yl]methyl]-2,2,2-trifluoro-N-methylethanamine is sourced from PubChem (CID 142529351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).