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

C24H21F3N4O2 — CID 66963587

IUPACethyl (2R)-2-methyl-3-phenyl-2-[8-[4-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazin-4-yl]propanoate
SMILESCCOC(=O)[C@](C)(Cc1ccccc1)c1cnnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIInChI=1S/C24H21F3N4O2/c1-3-33-22(32)23(2,13-16-7-5-4-6-8-16)20-15-28-30-21-19(14-29-31(20)21)17-9-11-18(12-10-17)24(25,26)27/h4-12,14-15H,3,13H2,1-2H3/t23-/m1/s1
InChIKeyKDQVKAHGJRGYKP-HSZRJFAPSA-N
MW454.45 g/mol
LogP4.87
Rot. Bonds6

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

ethyl (2R)-2-methyl-3-phenyl-2-[8-[4-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazin-4-yl]propanoate (PubChem CID 66963587) has the molecular formula C24H21F3N4O2 and a molecular weight of 454.45 g/mol. Its IUPAC name is ethyl (2R)-2-methyl-3-phenyl-2-[8-[4-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazin-4-yl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-methyl-3-phenyl-2-[8-[4-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazin-4-yl]propanoate
PubChem CID66963587
Molecular FormulaC24H21F3N4O2
Molecular Weight454.45 g/mol
Exact Mass454.16
IUPAC Nameethyl (2R)-2-methyl-3-phenyl-2-[8-[4-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazin-4-yl]propanoate
SMILESCCOC(=O)[C@](C)(Cc1ccccc1)c1cnnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIInChI=1S/C24H21F3N4O2/c1-3-33-22(32)23(2,13-16-7-5-4-6-8-16)20-15-28-30-21-19(14-29-31(20)21)17-9-11-18(12-10-17)24(25,26)27/h4-12,14-15H,3,13H2,1-2H3/t23-/m1/s1
InChIKeyKDQVKAHGJRGYKP-HSZRJFAPSA-N
XLogP4.87
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-methyl-3-phenyl-2-[8-[4-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazin-4-yl]propanoate?
The IUPAC name of ethyl (2R)-2-methyl-3-phenyl-2-[8-[4-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazin-4-yl]propanoate (CID 66963587) is ethyl (2R)-2-methyl-3-phenyl-2-[8-[4-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazin-4-yl]propanoate.
What is the SMILES notation for ethyl (2R)-2-methyl-3-phenyl-2-[8-[4-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazin-4-yl]propanoate?
The canonical SMILES for ethyl (2R)-2-methyl-3-phenyl-2-[8-[4-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazin-4-yl]propanoate is CCOC(=O)[C@](C)(Cc1ccccc1)c1cnnc2c(-c3ccc(C(F)(F)F)cc3)cnn12.
What is the InChIKey of ethyl (2R)-2-methyl-3-phenyl-2-[8-[4-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazin-4-yl]propanoate?
The InChIKey is KDQVKAHGJRGYKP-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H21F3N4O2/c1-3-33-22(32)23(2,13-16-7-5-4-6-8-16)20-15-28-30-21-19(14-29-31(20)21)17-9-11-18(12-10-17)24(25,26)27/h4-12,14-15H,3,13H2,1-2H3/t23-/m1/s1.
What are the key properties of ethyl (2R)-2-methyl-3-phenyl-2-[8-[4-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazin-4-yl]propanoate?
ethyl (2R)-2-methyl-3-phenyl-2-[8-[4-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazin-4-yl]propanoate has a molecular weight of 454.45 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-methyl-3-phenyl-2-[8-[4-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazin-4-yl]propanoate is sourced from PubChem (CID 66963587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).