6-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione

C10H8F3N3S — CID 106515845

IUPAC6-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione
SMILESCn1cc(-c2cc(C(F)(F)F)cc(=S)[nH]2)cn1
InChIInChI=1S/C10H8F3N3S/c1-16-5-6(4-14-16)8-2-7(10(11,12)13)3-9(17)15-8/h2-5H,1H3,(H,15,17)
InChIKeyNDBDGXDGCFXFBL-UHFFFAOYSA-N
MW259.26 g/mol
LogP3.16
Rot. Bonds1

About 6-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione

6-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione (PubChem CID 106515845) has the molecular formula C10H8F3N3S and a molecular weight of 259.26 g/mol. Its IUPAC name is 6-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione.

Molecular Properties

Compound Name6-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione
PubChem CID106515845
Molecular FormulaC10H8F3N3S
Molecular Weight259.26 g/mol
Exact Mass259.04
IUPAC Name6-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione
SMILESCn1cc(-c2cc(C(F)(F)F)cc(=S)[nH]2)cn1
InChIInChI=1S/C10H8F3N3S/c1-16-5-6(4-14-16)8-2-7(10(11,12)13)3-9(17)15-8/h2-5H,1H3,(H,15,17)
InChIKeyNDBDGXDGCFXFBL-UHFFFAOYSA-N
XLogP3.16
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-difluoroethyl)-4-[(E)-prop-1-enyl]pyrazole
CID 132036005
(2E,4E)-4,6-difluoro-5-(1-methylpyrazol-4-yl)hepta-2,4,6-trien-3-amine
CID 145105885
3-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyridine-2-thione
CID 161620366
(Z)-1-[1-(2,2-difluoroethyl)pyrazol-4-yl]but-1-en-1-amine
CID 177316698
6-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 106515833
5-fluoro-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-2-thione
CID 106515856
6-(1-ethylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 106515903
6-(1-ethylpyrazol-4-yl)-5-fluoro-1H-pyrimidine-2-thione
CID 106515924
6-(1-propylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 106515969
6-(1-propylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione
CID 106515979
5-fluoro-6-(1-propylpyrazol-4-yl)-1H-pyrimidine-2-thione
CID 106515990
6-(1-methylpyrazol-4-yl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106716261

Frequently Asked Questions

What is the IUPAC name of 6-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione?
The IUPAC name of 6-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione (CID 106515845) is 6-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione.
What is the SMILES notation for 6-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione?
The canonical SMILES for 6-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione is Cn1cc(-c2cc(C(F)(F)F)cc(=S)[nH]2)cn1.
What is the InChIKey of 6-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione?
The InChIKey is NDBDGXDGCFXFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3S/c1-16-5-6(4-14-16)8-2-7(10(11,12)13)3-9(17)15-8/h2-5H,1H3,(H,15,17).
What are the key properties of 6-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione?
6-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione has a molecular weight of 259.26 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione is sourced from PubChem (CID 106515845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).