ethyl (2R)-2-methyl-2-[2-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate

C26H24F3N3O2 — CID 118720404

IUPACethyl (2R)-2-methyl-2-[2-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate
SMILESCCOC(=O)[C@](C)(Cc1ccccc1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)c(C)nn12
InChIInChI=1S/C26H24F3N3O2/c1-4-34-24(33)25(3,16-18-8-6-5-7-9-18)21-14-15-30-23-22(17(2)31-32(21)23)19-10-12-20(13-11-19)26(27,28)29/h5-15H,4,16H2,1-3H3/t25-/m1/s1
InChIKeyAMSWJDFXNZZHEI-RUZDIDTESA-N
MW467.49 g/mol
LogP5.79
Rot. Bonds6

About ethyl (2R)-2-methyl-2-[2-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate

ethyl (2R)-2-methyl-2-[2-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate (PubChem CID 118720404) has the molecular formula C26H24F3N3O2 and a molecular weight of 467.49 g/mol. Its IUPAC name is ethyl (2R)-2-methyl-2-[2-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-methyl-2-[2-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate
PubChem CID118720404
Molecular FormulaC26H24F3N3O2
Molecular Weight467.49 g/mol
Exact Mass467.18
IUPAC Nameethyl (2R)-2-methyl-2-[2-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate
SMILESCCOC(=O)[C@](C)(Cc1ccccc1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)c(C)nn12
InChIInChI=1S/C26H24F3N3O2/c1-4-34-24(33)25(3,16-18-8-6-5-7-9-18)21-14-15-30-23-22(17(2)31-32(21)23)19-10-12-20(13-11-19)26(27,28)29/h5-15H,4,16H2,1-3H3/t25-/m1/s1
InChIKeyAMSWJDFXNZZHEI-RUZDIDTESA-N
XLogP5.79
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-methyl-2-[2-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate?
The IUPAC name of ethyl (2R)-2-methyl-2-[2-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate (CID 118720404) is ethyl (2R)-2-methyl-2-[2-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2R)-2-methyl-2-[2-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate?
The canonical SMILES for ethyl (2R)-2-methyl-2-[2-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate is CCOC(=O)[C@](C)(Cc1ccccc1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)c(C)nn12.
What is the InChIKey of ethyl (2R)-2-methyl-2-[2-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate?
The InChIKey is AMSWJDFXNZZHEI-RUZDIDTESA-N. The full InChI is InChI=1S/C26H24F3N3O2/c1-4-34-24(33)25(3,16-18-8-6-5-7-9-18)21-14-15-30-23-22(17(2)31-32(21)23)19-10-12-20(13-11-19)26(27,28)29/h5-15H,4,16H2,1-3H3/t25-/m1/s1.
What are the key properties of ethyl (2R)-2-methyl-2-[2-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate?
ethyl (2R)-2-methyl-2-[2-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate has a molecular weight of 467.49 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-methyl-2-[2-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate is sourced from PubChem (CID 118720404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).