methyl 4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate

C14H13F3N2O2 — CID 889232

IUPACmethyl 4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc(C(F)(F)F)cc2C)cc1
InChIInChI=1S/C14H13F3N2O2/c1-9-7-12(14(15,16)17)18-19(9)8-10-3-5-11(6-4-10)13(20)21-2/h3-7H,8H2,1-2H3
InChIKeyOJAXUQOQCGWPDG-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.05
Rot. Bonds3

About methyl 4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate

methyl 4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate (PubChem CID 889232) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is methyl 4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate
PubChem CID889232
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Namemethyl 4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc(C(F)(F)F)cc2C)cc1
InChIInChI=1S/C14H13F3N2O2/c1-9-7-12(14(15,16)17)18-19(9)8-10-3-5-11(6-4-10)13(20)21-2/h3-7H,8H2,1-2H3
InChIKeyOJAXUQOQCGWPDG-UHFFFAOYSA-N
XLogP3.05
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate (CID 889232) is methyl 4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2nc(C(F)(F)F)cc2C)cc1.
What is the InChIKey of methyl 4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate?
The InChIKey is OJAXUQOQCGWPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-9-7-12(14(15,16)17)18-19(9)8-10-3-5-11(6-4-10)13(20)21-2/h3-7H,8H2,1-2H3.
What are the key properties of methyl 4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate?
methyl 4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate has a molecular weight of 298.26 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 889232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).