5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione

C11H9F3N2S — CID 62410590

IUPAC5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione
SMILESCc1cc(=S)n(-c2cccc(C(F)(F)F)c2)[nH]1
InChIInChI=1S/C11H9F3N2S/c1-7-5-10(17)16(15-7)9-4-2-3-8(6-9)11(12,13)14/h2-6,15H,1H3
InChIKeyVCBWOWOJJSBPIK-UHFFFAOYSA-N
MW258.27 g/mol
LogP3.86
Rot. Bonds1

About 5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione

5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione (PubChem CID 62410590) has the molecular formula C11H9F3N2S and a molecular weight of 258.27 g/mol. Its IUPAC name is 5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione.

Molecular Properties

Compound Name5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione
PubChem CID62410590
Molecular FormulaC11H9F3N2S
Molecular Weight258.27 g/mol
Exact Mass258.04
IUPAC Name5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione
SMILESCc1cc(=S)n(-c2cccc(C(F)(F)F)c2)[nH]1
InChIInChI=1S/C11H9F3N2S/c1-7-5-10(17)16(15-7)9-4-2-3-8(6-9)11(12,13)14/h2-6,15H,1H3
InChIKeyVCBWOWOJJSBPIK-UHFFFAOYSA-N
XLogP3.86
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 59707171
4-(hydroxymethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 117123353
5-methyl-1-[3-(trifluoromethyl)phenyl]pyridine-2-thione
CID 18439312
5-tert-butyl-4-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 117123765
5-bromo-6-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione
CID 158849124
5-bromo-2-[3-(trifluoromethyl)phenyl]-1H-pyridazine-3,6-dione
CID 20513822
5-(difluoromethyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 66022293
1-(3-methylphenyl)-4,5-bis(sulfanyl)-3-[3-(trifluoromethyl)phenyl]imidazole-2-thione
CID 158479987
4,5-bis(sulfanyl)-1,3-bis[3-(trifluoromethyl)phenyl]imidazole-2-thione
CID 169074232
4-amino-5-cyclopropyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 103994862
3-hydroxy-4-[[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid
CID 135484044
3-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2-one
CID 18439300

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione?
The IUPAC name of 5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione (CID 62410590) is 5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione.
What is the SMILES notation for 5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione?
The canonical SMILES for 5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione is Cc1cc(=S)n(-c2cccc(C(F)(F)F)c2)[nH]1.
What is the InChIKey of 5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione?
The InChIKey is VCBWOWOJJSBPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2S/c1-7-5-10(17)16(15-7)9-4-2-3-8(6-9)11(12,13)14/h2-6,15H,1H3.
What are the key properties of 5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione?
5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione has a molecular weight of 258.27 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione is sourced from PubChem (CID 62410590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).