ethyl 2-[3-fluoro-8-[4-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazin-4-yl]-2-methyl-3-phenylpropanoate

C24H20F4N4O2 — CID 66964144

IUPACethyl 2-[3-fluoro-8-[4-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazin-4-yl]-2-methyl-3-phenylpropanoate
SMILESCCOC(=O)C(C)(Cc1ccccc1)c1c(F)nnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIInChI=1S/C24H20F4N4O2/c1-3-34-22(33)23(2,13-15-7-5-4-6-8-15)19-20(25)30-31-21-18(14-29-32(19)21)16-9-11-17(12-10-16)24(26,27)28/h4-12,14H,3,13H2,1-2H3
InChIKeyRHRQUTUBMOPIRL-UHFFFAOYSA-N
MW472.44 g/mol
LogP5.01
Rot. Bonds6

About ethyl 2-[3-fluoro-8-[4-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazin-4-yl]-2-methyl-3-phenylpropanoate

ethyl 2-[3-fluoro-8-[4-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazin-4-yl]-2-methyl-3-phenylpropanoate (PubChem CID 66964144) has the molecular formula C24H20F4N4O2 and a molecular weight of 472.44 g/mol. Its IUPAC name is ethyl 2-[3-fluoro-8-[4-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazin-4-yl]-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[3-fluoro-8-[4-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazin-4-yl]-2-methyl-3-phenylpropanoate
PubChem CID66964144
Molecular FormulaC24H20F4N4O2
Molecular Weight472.44 g/mol
Exact Mass472.15
IUPAC Nameethyl 2-[3-fluoro-8-[4-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazin-4-yl]-2-methyl-3-phenylpropanoate
SMILESCCOC(=O)C(C)(Cc1ccccc1)c1c(F)nnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIInChI=1S/C24H20F4N4O2/c1-3-34-22(33)23(2,13-15-7-5-4-6-8-15)19-20(25)30-31-21-18(14-29-32(19)21)16-9-11-17(12-10-16)24(26,27)28/h4-12,14H,3,13H2,1-2H3
InChIKeyRHRQUTUBMOPIRL-UHFFFAOYSA-N
XLogP5.01
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.44
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[3-(4-chlorophenyl)-6-fluoropyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
CID 66964446
ethyl 2-methyl-3-(2-phenyl-1,3-thiazol-4-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
CID 66964037
ethyl 2-methyl-3-(1-methylimidazol-2-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
CID 66964920
ethyl 3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
CID 66964145
2-[methyl-[2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoyl]amino]acetic acid
CID 66963894
N-(2-methoxyethyl)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide
CID 66964301
N-(furan-2-ylmethyl)-N,2-dimethyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide
CID 66964170
(2S)-2-benzyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid
CID 66963484
2-[3-[4-(1,1-difluoroethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N,2-dimethyl-3-phenyl-N-propylpropanamide
CID 123737797
ethyl (2R)-2-amino-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate
CID 75535024
ethyl 3-(3-fluorophenyl)-2-methyl-2-[2-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
CID 66964489
ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(3-methylphenyl)propanoate
CID 66964599

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-fluoro-8-[4-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazin-4-yl]-2-methyl-3-phenylpropanoate?
The IUPAC name of ethyl 2-[3-fluoro-8-[4-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazin-4-yl]-2-methyl-3-phenylpropanoate (CID 66964144) is ethyl 2-[3-fluoro-8-[4-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazin-4-yl]-2-methyl-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[3-fluoro-8-[4-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazin-4-yl]-2-methyl-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[3-fluoro-8-[4-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazin-4-yl]-2-methyl-3-phenylpropanoate is CCOC(=O)C(C)(Cc1ccccc1)c1c(F)nnc2c(-c3ccc(C(F)(F)F)cc3)cnn12.
What is the InChIKey of ethyl 2-[3-fluoro-8-[4-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazin-4-yl]-2-methyl-3-phenylpropanoate?
The InChIKey is RHRQUTUBMOPIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N4O2/c1-3-34-22(33)23(2,13-15-7-5-4-6-8-15)19-20(25)30-31-21-18(14-29-32(19)21)16-9-11-17(12-10-16)24(26,27)28/h4-12,14H,3,13H2,1-2H3.
What are the key properties of ethyl 2-[3-fluoro-8-[4-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazin-4-yl]-2-methyl-3-phenylpropanoate?
ethyl 2-[3-fluoro-8-[4-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazin-4-yl]-2-methyl-3-phenylpropanoate has a molecular weight of 472.44 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-fluoro-8-[4-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazin-4-yl]-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 66964144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).