methyl 5-methoxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate

C14H13F3N2O3 — CID 70125015

IUPACmethyl 5-methoxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate
SMILESCOC(=O)c1cc(OC)ccc1-n1nc(C(F)(F)F)cc1C
InChIInChI=1S/C14H13F3N2O3/c1-8-6-12(14(15,16)17)18-19(8)11-5-4-9(21-2)7-10(11)13(20)22-3/h4-7H,1-3H3
InChIKeyKHOUMAOVQJWDRP-UHFFFAOYSA-N
MW314.26 g/mol
LogP2.99
Rot. Bonds3

About methyl 5-methoxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate

methyl 5-methoxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate (PubChem CID 70125015) has the molecular formula C14H13F3N2O3 and a molecular weight of 314.26 g/mol. Its IUPAC name is methyl 5-methoxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 5-methoxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate
PubChem CID70125015
Molecular FormulaC14H13F3N2O3
Molecular Weight314.26 g/mol
Exact Mass314.09
IUPAC Namemethyl 5-methoxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate
SMILESCOC(=O)c1cc(OC)ccc1-n1nc(C(F)(F)F)cc1C
InChIInChI=1S/C14H13F3N2O3/c1-8-6-12(14(15,16)17)18-19(8)11-5-4-9(21-2)7-10(11)13(20)22-3/h4-7H,1-3H3
InChIKeyKHOUMAOVQJWDRP-UHFFFAOYSA-N
XLogP2.99
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methoxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The IUPAC name of methyl 5-methoxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate (CID 70125015) is methyl 5-methoxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate.
What is the SMILES notation for methyl 5-methoxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The canonical SMILES for methyl 5-methoxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate is COC(=O)c1cc(OC)ccc1-n1nc(C(F)(F)F)cc1C.
What is the InChIKey of methyl 5-methoxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The InChIKey is KHOUMAOVQJWDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O3/c1-8-6-12(14(15,16)17)18-19(8)11-5-4-9(21-2)7-10(11)13(20)22-3/h4-7H,1-3H3.
What are the key properties of methyl 5-methoxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
methyl 5-methoxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate has a molecular weight of 314.26 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methoxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate is sourced from PubChem (CID 70125015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).