S-(4-methylphenyl) 1,5-dimethyl-4-(trifluoromethyl)pyrazole-3-carbothioate

C14H13F3N2OS — CID 143397991

IUPACS-(4-methylphenyl) 1,5-dimethyl-4-(trifluoromethyl)pyrazole-3-carbothioate
SMILESCc1ccc(SC(=O)c2nn(C)c(C)c2C(F)(F)F)cc1
InChIInChI=1S/C14H13F3N2OS/c1-8-4-6-10(7-5-8)21-13(20)12-11(14(15,16)17)9(2)19(3)18-12/h4-7H,1-3H3
InChIKeySSACIWFWKINTTD-UHFFFAOYSA-N
MW314.33 g/mol
LogP3.99
Rot. Bonds2

About S-(4-methylphenyl) 1,5-dimethyl-4-(trifluoromethyl)pyrazole-3-carbothioate

S-(4-methylphenyl) 1,5-dimethyl-4-(trifluoromethyl)pyrazole-3-carbothioate (PubChem CID 143397991) has the molecular formula C14H13F3N2OS and a molecular weight of 314.33 g/mol. Its IUPAC name is S-(4-methylphenyl) 1,5-dimethyl-4-(trifluoromethyl)pyrazole-3-carbothioate.

Molecular Properties

Compound NameS-(4-methylphenyl) 1,5-dimethyl-4-(trifluoromethyl)pyrazole-3-carbothioate
PubChem CID143397991
Molecular FormulaC14H13F3N2OS
Molecular Weight314.33 g/mol
Exact Mass314.07
IUPAC NameS-(4-methylphenyl) 1,5-dimethyl-4-(trifluoromethyl)pyrazole-3-carbothioate
SMILESCc1ccc(SC(=O)c2nn(C)c(C)c2C(F)(F)F)cc1
InChIInChI=1S/C14H13F3N2OS/c1-8-4-6-10(7-5-8)21-13(20)12-11(14(15,16)17)9(2)19(3)18-12/h4-7H,1-3H3
InChIKeySSACIWFWKINTTD-UHFFFAOYSA-N
XLogP3.99
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methylphenyl 1,3-dimethyl-4-nitro-1H-pyrazole-5-carbothioate
CID 2743738
S-(4-methylphenyl) 2-ethyl-5-methylpyrazole-3-carbothioate
CID 2744217
S-phenyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carbothioate
CID 2747056
S-[3-(trifluoromethyl)phenyl] 1,3-dimethyl-4-nitropyrazole-5-carbothioate
CID 2744170
S-[4-(trifluoromethyl)phenyl] 1,3-dimethyl-4-nitropyrazole-5-carbothioate
CID 2744204
S-[3-(trifluoromethyl)phenyl] 4-bromo-1-tert-butyl-3-methylpyrazole-5-carbothioate
CID 2744633
1-Methyl-5-(phenylsulfanyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 2783210
S-[4-(trifluoromethyl)phenyl] 4-bromo-1-ethyl-3-methylpyrazole-5-carbothioate
CID 2744345
S-[3-(trifluoromethyl)phenyl] 1-tert-butyl-5-methylpyrazole-3-carbothioate
CID 2746933
1-Methyl-5-(2-phenylethylsulfanyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 24738516
(4-Fluorophenyl)-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanylphenyl]methanone
CID 67089283
5-(4-fluorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carbothioic S-acid
CID 88439189

Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) 1,5-dimethyl-4-(trifluoromethyl)pyrazole-3-carbothioate?
The IUPAC name of S-(4-methylphenyl) 1,5-dimethyl-4-(trifluoromethyl)pyrazole-3-carbothioate (CID 143397991) is S-(4-methylphenyl) 1,5-dimethyl-4-(trifluoromethyl)pyrazole-3-carbothioate.
What is the SMILES notation for S-(4-methylphenyl) 1,5-dimethyl-4-(trifluoromethyl)pyrazole-3-carbothioate?
The canonical SMILES for S-(4-methylphenyl) 1,5-dimethyl-4-(trifluoromethyl)pyrazole-3-carbothioate is Cc1ccc(SC(=O)c2nn(C)c(C)c2C(F)(F)F)cc1.
What is the InChIKey of S-(4-methylphenyl) 1,5-dimethyl-4-(trifluoromethyl)pyrazole-3-carbothioate?
The InChIKey is SSACIWFWKINTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2OS/c1-8-4-6-10(7-5-8)21-13(20)12-11(14(15,16)17)9(2)19(3)18-12/h4-7H,1-3H3.
What are the key properties of S-(4-methylphenyl) 1,5-dimethyl-4-(trifluoromethyl)pyrazole-3-carbothioate?
S-(4-methylphenyl) 1,5-dimethyl-4-(trifluoromethyl)pyrazole-3-carbothioate has a molecular weight of 314.33 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) 1,5-dimethyl-4-(trifluoromethyl)pyrazole-3-carbothioate is sourced from PubChem (CID 143397991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).