5-cyclopropyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione

C13H11F3N2S — CID 81254656

IUPAC5-cyclopropyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione
SMILESFC(F)(F)c1ccc(-n2[nH]c(C3CC3)cc2=S)cc1
InChIInChI=1S/C13H11F3N2S/c14-13(15,16)9-3-5-10(6-4-9)18-12(19)7-11(17-18)8-1-2-8/h3-8,17H,1-2H2
InChIKeyQIGUMHMHZBUHGZ-UHFFFAOYSA-N
MW284.31 g/mol
LogP4.43
Rot. Bonds2

About 5-cyclopropyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione

5-cyclopropyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione (PubChem CID 81254656) has the molecular formula C13H11F3N2S and a molecular weight of 284.31 g/mol. Its IUPAC name is 5-cyclopropyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione.

Molecular Properties

Compound Name5-cyclopropyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione
PubChem CID81254656
Molecular FormulaC13H11F3N2S
Molecular Weight284.31 g/mol
Exact Mass284.06
IUPAC Name5-cyclopropyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione
SMILESFC(F)(F)c1ccc(-n2[nH]c(C3CC3)cc2=S)cc1
InChIInChI=1S/C13H11F3N2S/c14-13(15,16)9-3-5-10(6-4-9)18-12(19)7-11(17-18)8-1-2-8/h3-8,17H,1-2H2
InChIKeyQIGUMHMHZBUHGZ-UHFFFAOYSA-N
XLogP4.43
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 54.43
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-cyclopropyl-2-(4-fluorophenyl)-1H-pyrazole-3-thione
CID 63353960
5-cyclopropyl-2-(2-fluorophenyl)-1H-pyrazole-3-thione
CID 63353958
5-cyclopropyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one
CID 66021881
2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione
CID 55070718
2-(4-bromophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione
CID 55070859
5-cyclopropyl-2-phenyl-1H-pyrazol-3-one
CID 66022699
5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione
CID 62410590
2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
CID 78374647
4-amino-5-cyclopropyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 103994862
1-(2-cyclopropylethyl)-4-(trifluoromethyl)benzene
CID 160836362
5-cyclobutyl-2-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 91201028
4-amino-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 103995461

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione?
The IUPAC name of 5-cyclopropyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione (CID 81254656) is 5-cyclopropyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione.
What is the SMILES notation for 5-cyclopropyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione?
The canonical SMILES for 5-cyclopropyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione is FC(F)(F)c1ccc(-n2[nH]c(C3CC3)cc2=S)cc1.
What is the InChIKey of 5-cyclopropyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione?
The InChIKey is QIGUMHMHZBUHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2S/c14-13(15,16)9-3-5-10(6-4-9)18-12(19)7-11(17-18)8-1-2-8/h3-8,17H,1-2H2.
What are the key properties of 5-cyclopropyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione?
5-cyclopropyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione has a molecular weight of 284.31 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione is sourced from PubChem (CID 81254656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).