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

C14H15F3N2OS — CID 63742409

IUPAC4-methyl-2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione
SMILESCc1c(C(F)(F)F)[nH]n(CCCOc2ccccc2)c1=S
InChIInChI=1S/C14H15F3N2OS/c1-10-12(14(15,16)17)18-19(13(10)21)8-5-9-20-11-6-3-2-4-7-11/h2-4,6-7,18H,5,8-9H2,1H3
InChIKeyZVMLBBFTOJDNMW-UHFFFAOYSA-N
MW316.35 g/mol
LogP4.34
Rot. Bonds5

About 4-methyl-2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione

4-methyl-2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione (PubChem CID 63742409) has the molecular formula C14H15F3N2OS and a molecular weight of 316.35 g/mol. Its IUPAC name is 4-methyl-2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione.

Molecular Properties

Compound Name4-methyl-2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione
PubChem CID63742409
Molecular FormulaC14H15F3N2OS
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name4-methyl-2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione
SMILESCc1c(C(F)(F)F)[nH]n(CCCOc2ccccc2)c1=S
InChIInChI=1S/C14H15F3N2OS/c1-10-12(14(15,16)17)18-19(13(10)21)8-5-9-20-11-6-3-2-4-7-11/h2-4,6-7,18H,5,8-9H2,1H3
InChIKeyZVMLBBFTOJDNMW-UHFFFAOYSA-N
XLogP4.34
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 54.34
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-pyrazole-3-thione
CID 63266445
2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 66023368
5-methyl-2-(3-phenoxypropyl)-4-propan-2-yl-1H-pyrazol-3-one
CID 66023167
2-(3-phenoxypropyl)isoindole
CID 23727767
4-(2,2,2-trifluoroethoxy)butoxybenzene
CID 23282430
1-(3-phenoxypropyl)piperazine-2,5-dione
CID 64873257
4-(3-phenoxypropyl)-1H-1,2,4-triazole-5-thione
CID 62380786
1-(4-phenoxybutyl)-4-(trifluoromethyl)benzene
CID 91038022
1,3-difluoro-2-methyl-5-(3-phenoxypropyl)benzene
CID 59931472
4,4-dimethylpentoxybenzene;fluoromethane
CID 158387745
CID 161224902
CID 161224902
azane;propoxybenzene
CID 66667480

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione?
The IUPAC name of 4-methyl-2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione (CID 63742409) is 4-methyl-2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione.
What is the SMILES notation for 4-methyl-2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione?
The canonical SMILES for 4-methyl-2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione is Cc1c(C(F)(F)F)[nH]n(CCCOc2ccccc2)c1=S.
What is the InChIKey of 4-methyl-2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione?
The InChIKey is ZVMLBBFTOJDNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2OS/c1-10-12(14(15,16)17)18-19(13(10)21)8-5-9-20-11-6-3-2-4-7-11/h2-4,6-7,18H,5,8-9H2,1H3.
What are the key properties of 4-methyl-2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione?
4-methyl-2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione has a molecular weight of 316.35 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione is sourced from PubChem (CID 63742409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).