ethyl 2-[2-[(Z)-but-2-enyl]pyrazol-3-yl]-2-[8-propyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate

C20H23F3N6O2 — CID 143228576

IUPACethyl 2-[2-[(Z)-but-2-enyl]pyrazol-3-yl]-2-[8-propyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate
SMILESC/C=C\Cn1nccc1C(C(=O)OCC)c1ncn2nc(C(F)(F)F)nc2c1CCC
InChIInChI=1S/C20H23F3N6O2/c1-4-7-11-28-14(9-10-25-28)15(18(30)31-6-3)16-13(8-5-2)17-26-19(20(21,22)23)27-29(17)12-24-16/h4,7,9-10,12,15H,5-6,8,11H2,1-3H3/b7-4-
InChIKeyXPCLACSLOUZJBB-DAXSKMNVSA-N
MW436.44 g/mol
LogP3.56
Rot. Bonds8

About ethyl 2-[2-[(Z)-but-2-enyl]pyrazol-3-yl]-2-[8-propyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate

ethyl 2-[2-[(Z)-but-2-enyl]pyrazol-3-yl]-2-[8-propyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate (PubChem CID 143228576) has the molecular formula C20H23F3N6O2 and a molecular weight of 436.44 g/mol. Its IUPAC name is ethyl 2-[2-[(Z)-but-2-enyl]pyrazol-3-yl]-2-[8-propyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(Z)-but-2-enyl]pyrazol-3-yl]-2-[8-propyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate
PubChem CID143228576
Molecular FormulaC20H23F3N6O2
Molecular Weight436.44 g/mol
Exact Mass436.18
IUPAC Nameethyl 2-[2-[(Z)-but-2-enyl]pyrazol-3-yl]-2-[8-propyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate
SMILESC/C=C\Cn1nccc1C(C(=O)OCC)c1ncn2nc(C(F)(F)F)nc2c1CCC
InChIInChI=1S/C20H23F3N6O2/c1-4-7-11-28-14(9-10-25-28)15(18(30)31-6-3)16-13(8-5-2)17-26-19(20(21,22)23)27-29(17)12-24-16/h4,7,9-10,12,15H,5-6,8,11H2,1-3H3/b7-4-
InChIKeyXPCLACSLOUZJBB-DAXSKMNVSA-N
XLogP3.56
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-[2-[(Z)-but-2-enyl]pyrazol-3-yl]-2-[8-propyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate with MolForge

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Related Compounds

ethyl (2R)-2-methyl-2-[6-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate
CID 49855246
Ethyl 2-(2-amino[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-phenylpropanoate
CID 5182613
Ethyl 3-phenyl-2-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)propanoate
CID 66963820
ethyl (2R)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
CID 66964295
Ethyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
CID 66964510
Ethyl 3-phenyl-2-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylpropanoate
CID 4678558
ethyl (2R)-2-methyl-2-[2-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate
CID 118720404
ethyl (2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
CID 66963482
US9932325, Example 173
CID 132244735
[2-(3-fluoro-pyridin-2-yl)-2H-pyrazol-3-yl]-(6-amino-5-propyl-pyrimidin-4-yl)-acetic acid ethyl ester
CID 59646811
[2-(3-fluoro-pyridin-2-yl)-2H-pyrazol-3-yl]-(6-iodo-5-propyl-pyrimidin-4-yl)-acetic acid ethyl ester
CID 59646813
[2-(3-bromo-pyridin-2-yl)-2H-pyrazol-3-yl]-(8-propyl-2-trifluoromethyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)-acetic ethyl ester
CID 59646818

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(Z)-but-2-enyl]pyrazol-3-yl]-2-[8-propyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate?
The IUPAC name of ethyl 2-[2-[(Z)-but-2-enyl]pyrazol-3-yl]-2-[8-propyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate (CID 143228576) is ethyl 2-[2-[(Z)-but-2-enyl]pyrazol-3-yl]-2-[8-propyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(Z)-but-2-enyl]pyrazol-3-yl]-2-[8-propyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(Z)-but-2-enyl]pyrazol-3-yl]-2-[8-propyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate is C/C=C\Cn1nccc1C(C(=O)OCC)c1ncn2nc(C(F)(F)F)nc2c1CCC.
What is the InChIKey of ethyl 2-[2-[(Z)-but-2-enyl]pyrazol-3-yl]-2-[8-propyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate?
The InChIKey is XPCLACSLOUZJBB-DAXSKMNVSA-N. The full InChI is InChI=1S/C20H23F3N6O2/c1-4-7-11-28-14(9-10-25-28)15(18(30)31-6-3)16-13(8-5-2)17-26-19(20(21,22)23)27-29(17)12-24-16/h4,7,9-10,12,15H,5-6,8,11H2,1-3H3/b7-4-.
What are the key properties of ethyl 2-[2-[(Z)-but-2-enyl]pyrazol-3-yl]-2-[8-propyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate?
ethyl 2-[2-[(Z)-but-2-enyl]pyrazol-3-yl]-2-[8-propyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate has a molecular weight of 436.44 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(Z)-but-2-enyl]pyrazol-3-yl]-2-[8-propyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate is sourced from PubChem (CID 143228576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).