2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione

C13H13F3N2OS — CID 63266445

IUPAC2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione
SMILESFC(F)(F)c1cc(=S)n(CCCOc2ccccc2)[nH]1
InChIInChI=1S/C13H13F3N2OS/c14-13(15,16)11-9-12(20)18(17-11)7-4-8-19-10-5-2-1-3-6-10/h1-3,5-6,9,17H,4,7-8H2
InChIKeyWCLWBLQEAJRNKX-UHFFFAOYSA-N
MW302.32 g/mol
LogP4.03
Rot. Bonds5

About 2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione

2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione (PubChem CID 63266445) has the molecular formula C13H13F3N2OS and a molecular weight of 302.32 g/mol. Its IUPAC name is 2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione.

Molecular Properties

Compound Name2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione
PubChem CID63266445
Molecular FormulaC13H13F3N2OS
Molecular Weight302.32 g/mol
Exact Mass302.07
IUPAC Name2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione
SMILESFC(F)(F)c1cc(=S)n(CCCOc2ccccc2)[nH]1
InChIInChI=1S/C13H13F3N2OS/c14-13(15,16)11-9-12(20)18(17-11)7-4-8-19-10-5-2-1-3-6-10/h1-3,5-6,9,17H,4,7-8H2
InChIKeyWCLWBLQEAJRNKX-UHFFFAOYSA-N
XLogP4.03
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 66023368
4-methyl-2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione
CID 63742409
4-(2,2,2-trifluoroethoxy)butoxybenzene
CID 23282430
4-(3-phenoxypropyl)-1H-1,2,4-triazole-5-thione
CID 62380786
1-(4-phenoxybutyl)-4-(trifluoromethyl)benzene
CID 91038022
6-hydroxy-1-(3-phenoxypropyl)-2-sulfanylidenepyrimidin-4-one
CID 91542760
5-methyl-2-(3-phenoxypropyl)-4-propan-2-yl-1H-pyrazol-3-one
CID 66023167
trichloro(3-phenoxypropyl)-λ4-sulfane
CID 170234656
1-(3-phenoxypropyl)pyrrole-2-carboxylic acid
CID 62381154
2-(3-phenoxypropyl)isoindole
CID 23727767
1-(3-phenoxypropyl)piperazine
CID 2760351
1,4-bis(7-phenoxyheptyl)piperazine;dihydrochloride
CID 155568603

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione?
The IUPAC name of 2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione (CID 63266445) is 2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione.
What is the SMILES notation for 2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione?
The canonical SMILES for 2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione is FC(F)(F)c1cc(=S)n(CCCOc2ccccc2)[nH]1.
What is the InChIKey of 2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione?
The InChIKey is WCLWBLQEAJRNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2OS/c14-13(15,16)11-9-12(20)18(17-11)7-4-8-19-10-5-2-1-3-6-10/h1-3,5-6,9,17H,4,7-8H2.
What are the key properties of 2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione?
2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione has a molecular weight of 302.32 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione is sourced from PubChem (CID 63266445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).