methyl 2-[1-(2,2-dicyano-5,5,5-trifluoropentyl)-3-(trifluoromethyl)pyrazol-4-yl]acetate

C14H12F6N4O2 — CID 89173848

IUPACmethyl 2-[1-(2,2-dicyano-5,5,5-trifluoropentyl)-3-(trifluoromethyl)pyrazol-4-yl]acetate
SMILESCOC(=O)Cc1cn(CC(C#N)(C#N)CCC(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C14H12F6N4O2/c1-26-10(25)4-9-5-24(23-11(9)14(18,19)20)8-12(6-21,7-22)2-3-13(15,16)17/h5H,2-4,8H2,1H3
InChIKeyNVDGOPJRHUYFMX-UHFFFAOYSA-N
MW382.26 g/mol
LogP2.99
Rot. Bonds6

About methyl 2-[1-(2,2-dicyano-5,5,5-trifluoropentyl)-3-(trifluoromethyl)pyrazol-4-yl]acetate

methyl 2-[1-(2,2-dicyano-5,5,5-trifluoropentyl)-3-(trifluoromethyl)pyrazol-4-yl]acetate (PubChem CID 89173848) has the molecular formula C14H12F6N4O2 and a molecular weight of 382.26 g/mol. Its IUPAC name is methyl 2-[1-(2,2-dicyano-5,5,5-trifluoropentyl)-3-(trifluoromethyl)pyrazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(2,2-dicyano-5,5,5-trifluoropentyl)-3-(trifluoromethyl)pyrazol-4-yl]acetate
PubChem CID89173848
Molecular FormulaC14H12F6N4O2
Molecular Weight382.26 g/mol
Exact Mass382.09
IUPAC Namemethyl 2-[1-(2,2-dicyano-5,5,5-trifluoropentyl)-3-(trifluoromethyl)pyrazol-4-yl]acetate
SMILESCOC(=O)Cc1cn(CC(C#N)(C#N)CCC(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C14H12F6N4O2/c1-26-10(25)4-9-5-24(23-11(9)14(18,19)20)8-12(6-21,7-22)2-3-13(15,16)17/h5H,2-4,8H2,1H3
InChIKeyNVDGOPJRHUYFMX-UHFFFAOYSA-N
XLogP2.99
TPSA91.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[1-(2,2-dicyano-5,5,5-trifluoropentyl)-3-(trifluoromethyl)pyrazol-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2,2-dicyano-5,5,5-trifluoropentyl)-3-(trifluoromethyl)pyrazol-4-yl]acetate?
The IUPAC name of methyl 2-[1-(2,2-dicyano-5,5,5-trifluoropentyl)-3-(trifluoromethyl)pyrazol-4-yl]acetate (CID 89173848) is methyl 2-[1-(2,2-dicyano-5,5,5-trifluoropentyl)-3-(trifluoromethyl)pyrazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-(2,2-dicyano-5,5,5-trifluoropentyl)-3-(trifluoromethyl)pyrazol-4-yl]acetate?
The canonical SMILES for methyl 2-[1-(2,2-dicyano-5,5,5-trifluoropentyl)-3-(trifluoromethyl)pyrazol-4-yl]acetate is COC(=O)Cc1cn(CC(C#N)(C#N)CCC(F)(F)F)nc1C(F)(F)F.
What is the InChIKey of methyl 2-[1-(2,2-dicyano-5,5,5-trifluoropentyl)-3-(trifluoromethyl)pyrazol-4-yl]acetate?
The InChIKey is NVDGOPJRHUYFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F6N4O2/c1-26-10(25)4-9-5-24(23-11(9)14(18,19)20)8-12(6-21,7-22)2-3-13(15,16)17/h5H,2-4,8H2,1H3.
What are the key properties of methyl 2-[1-(2,2-dicyano-5,5,5-trifluoropentyl)-3-(trifluoromethyl)pyrazol-4-yl]acetate?
methyl 2-[1-(2,2-dicyano-5,5,5-trifluoropentyl)-3-(trifluoromethyl)pyrazol-4-yl]acetate has a molecular weight of 382.26 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2,2-dicyano-5,5,5-trifluoropentyl)-3-(trifluoromethyl)pyrazol-4-yl]acetate is sourced from PubChem (CID 89173848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).