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

C16H14F6N2O3 — CID 1478799

IUPAC[1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]methyl propanoate
SMILESCCC(=O)OCc1c(C(F)(F)F)nn(C)c1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H14F6N2O3/c1-3-12(25)26-8-11-13(16(20,21)22)23-24(2)14(11)27-10-6-4-5-9(7-10)15(17,18)19/h4-7H,3,8H2,1-2H3
InChIKeyJMAHTVTXAYNCGY-UHFFFAOYSA-N
MW396.29 g/mol
LogP4.70
Rot. Bonds5

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

[1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]methyl propanoate (PubChem CID 1478799) has the molecular formula C16H14F6N2O3 and a molecular weight of 396.29 g/mol. Its IUPAC name is [1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]methyl propanoate.

Molecular Properties

Compound Name[1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]methyl propanoate
PubChem CID1478799
Molecular FormulaC16H14F6N2O3
Molecular Weight396.29 g/mol
Exact Mass396.09
IUPAC Name[1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]methyl propanoate
SMILESCCC(=O)OCc1c(C(F)(F)F)nn(C)c1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H14F6N2O3/c1-3-12(25)26-8-11-13(16(20,21)22)23-24(2)14(11)27-10-6-4-5-9(7-10)15(17,18)19/h4-7H,3,8H2,1-2H3
InChIKeyJMAHTVTXAYNCGY-UHFFFAOYSA-N
XLogP4.70
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]methyl propanoate?
The IUPAC name of [1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]methyl propanoate (CID 1478799) is [1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]methyl propanoate.
What is the SMILES notation for [1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]methyl propanoate?
The canonical SMILES for [1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]methyl propanoate is CCC(=O)OCc1c(C(F)(F)F)nn(C)c1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of [1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]methyl propanoate?
The InChIKey is JMAHTVTXAYNCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F6N2O3/c1-3-12(25)26-8-11-13(16(20,21)22)23-24(2)14(11)27-10-6-4-5-9(7-10)15(17,18)19/h4-7H,3,8H2,1-2H3.
What are the key properties of [1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]methyl propanoate?
[1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]methyl propanoate has a molecular weight of 396.29 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]methyl propanoate is sourced from PubChem (CID 1478799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).