2-[(3-fluorophenyl)methyl]-4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-thione

C12H10F4N2S — CID 63742580

IUPAC2-[(3-fluorophenyl)methyl]-4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-thione
SMILESCc1c(C(F)(F)F)[nH]n(Cc2cccc(F)c2)c1=S
InChIInChI=1S/C12H10F4N2S/c1-7-10(12(14,15)16)17-18(11(7)19)6-8-3-2-4-9(13)5-8/h2-5,17H,6H2,1H3
InChIKeyQKHCCRDTEFFQNR-UHFFFAOYSA-N
MW290.29 g/mol
LogP4.06
Rot. Bonds2

About 2-[(3-fluorophenyl)methyl]-4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-thione

2-[(3-fluorophenyl)methyl]-4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-thione (PubChem CID 63742580) has the molecular formula C12H10F4N2S and a molecular weight of 290.29 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-thione.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-thione
PubChem CID63742580
Molecular FormulaC12H10F4N2S
Molecular Weight290.29 g/mol
Exact Mass290.05
IUPAC Name2-[(3-fluorophenyl)methyl]-4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-thione
SMILESCc1c(C(F)(F)F)[nH]n(Cc2cccc(F)c2)c1=S
InChIInChI=1S/C12H10F4N2S/c1-7-10(12(14,15)16)17-18(11(7)19)6-8-3-2-4-9(13)5-8/h2-5,17H,6H2,1H3
InChIKeyQKHCCRDTEFFQNR-UHFFFAOYSA-N
XLogP4.06
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 54.06
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

2-(3-fluorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 66021501
2-benzyl-5-(trifluoromethyl)-1H-pyrazole-3-thione
CID 62409456
1-fluoro-3-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 134862529
5-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 131658032
3-[(3-fluorophenyl)methyl]-6-methylpyrimidin-4-one
CID 95921531
1-[(3-fluorophenyl)methyl]-2,5-dimethylpyrrolidine
CID 146164632
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide
CID 63342150
4-amino-2-[(3-fluorophenyl)methyl]-5-phenyl-1H-pyrazol-3-one
CID 103995293
4-(aminomethyl)-2-[(3-fluorophenyl)methyl]-1H-pyrazol-3-one
CID 115068833
1-[(3-fluorophenyl)methyl]-6-methyl-2H-pyridin-4-ol
CID 141203487
1-[(3-fluorophenyl)methyl]-7-methylindole-2,3-dione
CID 61146711
2-[(3-bromophenyl)methyl]-5-tert-butyl-1H-pyrazole-3-thione
CID 55196953

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-thione?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-thione (CID 63742580) is 2-[(3-fluorophenyl)methyl]-4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-thione.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-thione?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-thione is Cc1c(C(F)(F)F)[nH]n(Cc2cccc(F)c2)c1=S.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-thione?
The InChIKey is QKHCCRDTEFFQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4N2S/c1-7-10(12(14,15)16)17-18(11(7)19)6-8-3-2-4-9(13)5-8/h2-5,17H,6H2,1H3.
What are the key properties of 2-[(3-fluorophenyl)methyl]-4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-thione?
2-[(3-fluorophenyl)methyl]-4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-thione has a molecular weight of 290.29 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-thione is sourced from PubChem (CID 63742580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).