ethyl 3-(4-methylphenyl)-4-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate

C14H13F3N2O5S — CID 88573602

IUPACethyl 3-(4-methylphenyl)-4-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nc(-c2ccc(C)cc2)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H13F3N2O5S/c1-3-23-13(20)11-12(24-25(21,22)14(15,16)17)10(18-19-11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,18,19)
InChIKeyHIPVEGGERGCBRH-UHFFFAOYSA-N
MW378.33 g/mol
LogP2.79
Rot. Bonds5

About ethyl 3-(4-methylphenyl)-4-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate

ethyl 3-(4-methylphenyl)-4-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate (PubChem CID 88573602) has the molecular formula C14H13F3N2O5S and a molecular weight of 378.33 g/mol. Its IUPAC name is ethyl 3-(4-methylphenyl)-4-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methylphenyl)-4-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate
PubChem CID88573602
Molecular FormulaC14H13F3N2O5S
Molecular Weight378.33 g/mol
Exact Mass378.05
IUPAC Nameethyl 3-(4-methylphenyl)-4-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nc(-c2ccc(C)cc2)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H13F3N2O5S/c1-3-23-13(20)11-12(24-25(21,22)14(15,16)17)10(18-19-11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,18,19)
InChIKeyHIPVEGGERGCBRH-UHFFFAOYSA-N
XLogP2.79
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-fluorophenyl)-4-methyl-1H-pyrazole-5-carboxylate
CID 69402118
ethyl 3,5-bis(4-methylphenyl)-4-oxo-1H-pyridazine-6-carboxylate
CID 132961393
ethane;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate
CID 171093697
ethyl 4-butoxy-3-phenyl-1H-pyrazole-5-carboxylate
CID 70245232
ethyl 4-(aminomethyl)-3-phenyl-1H-pyrazole-5-carboxylate
CID 91501788
ethyl 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate
CID 154321389
ethyl 4-[5-methyl-3-(4-methylphenyl)-1H-pyrazol-4-yl]benzoate
CID 135064894
ethyl 4-chloro-3-(4-nitrophenyl)-1H-pyrazole-5-carboxylate
CID 626447
ethyl 3-(4-methoxyphenyl)-4-oxo-5-phenyl-1H-pyridazine-6-carboxylate
CID 132961390
diethyl 3,7-bis(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiole-2,6-dicarboxylate
CID 132516731
ethyl 3-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate
CID 134944481
ethyl 4-oxo-2H-indeno[1,2-c]pyrazole-3-carboxylate
CID 154276205

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylphenyl)-4-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-methylphenyl)-4-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate (CID 88573602) is ethyl 3-(4-methylphenyl)-4-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-methylphenyl)-4-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-methylphenyl)-4-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]nc(-c2ccc(C)cc2)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 3-(4-methylphenyl)-4-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate?
The InChIKey is HIPVEGGERGCBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O5S/c1-3-23-13(20)11-12(24-25(21,22)14(15,16)17)10(18-19-11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,18,19).
What are the key properties of ethyl 3-(4-methylphenyl)-4-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate?
ethyl 3-(4-methylphenyl)-4-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate has a molecular weight of 378.33 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylphenyl)-4-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 88573602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).