5-(methoxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazole-3-thione

C11H10F3N3OS — CID 62408882

IUPAC5-(methoxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazole-3-thione
SMILESCOCc1cc(=S)n(-c2ccc(C(F)(F)F)cn2)[nH]1
InChIInChI=1S/C11H10F3N3OS/c1-18-6-8-4-10(19)17(16-8)9-3-2-7(5-15-9)11(12,13)14/h2-5,16H,6H2,1H3
InChIKeyQFHYAIFQZJBWBE-UHFFFAOYSA-N
MW289.28 g/mol
LogP3.10
Rot. Bonds3

About 5-(methoxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazole-3-thione

5-(methoxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazole-3-thione (PubChem CID 62408882) has the molecular formula C11H10F3N3OS and a molecular weight of 289.28 g/mol. Its IUPAC name is 5-(methoxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazole-3-thione.

Molecular Properties

Compound Name5-(methoxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazole-3-thione
PubChem CID62408882
Molecular FormulaC11H10F3N3OS
Molecular Weight289.28 g/mol
Exact Mass289.05
IUPAC Name5-(methoxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazole-3-thione
SMILESCOCc1cc(=S)n(-c2ccc(C(F)(F)F)cn2)[nH]1
InChIInChI=1S/C11H10F3N3OS/c1-18-6-8-4-10(19)17(16-8)9-3-2-7(5-15-9)11(12,13)14/h2-5,16H,6H2,1H3
InChIKeyQFHYAIFQZJBWBE-UHFFFAOYSA-N
XLogP3.10
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazole-3-thione?
The IUPAC name of 5-(methoxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazole-3-thione (CID 62408882) is 5-(methoxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazole-3-thione.
What is the SMILES notation for 5-(methoxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazole-3-thione?
The canonical SMILES for 5-(methoxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazole-3-thione is COCc1cc(=S)n(-c2ccc(C(F)(F)F)cn2)[nH]1.
What is the InChIKey of 5-(methoxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazole-3-thione?
The InChIKey is QFHYAIFQZJBWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3OS/c1-18-6-8-4-10(19)17(16-8)9-3-2-7(5-15-9)11(12,13)14/h2-5,16H,6H2,1H3.
What are the key properties of 5-(methoxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazole-3-thione?
5-(methoxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazole-3-thione has a molecular weight of 289.28 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazole-3-thione is sourced from PubChem (CID 62408882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).