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

C23H20F3N5O2 — CID 66963802

IUPACethyl 2-methyl-3-pyrimidin-2-yl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
SMILESCCOC(=O)C(C)(Cc1ncccn1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIInChI=1S/C23H20F3N5O2/c1-3-33-21(32)22(2,13-19-27-10-4-11-28-19)18-9-12-29-20-17(14-30-31(18)20)15-5-7-16(8-6-15)23(24,25)26/h4-12,14H,3,13H2,1-2H3
InChIKeyOYIQRPLVJDGANH-UHFFFAOYSA-N
MW455.44 g/mol
LogP4.27
Rot. Bonds6

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

ethyl 2-methyl-3-pyrimidin-2-yl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate (PubChem CID 66963802) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is ethyl 2-methyl-3-pyrimidin-2-yl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-pyrimidin-2-yl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
PubChem CID66963802
Molecular FormulaC23H20F3N5O2
Molecular Weight455.44 g/mol
Exact Mass455.16
IUPAC Nameethyl 2-methyl-3-pyrimidin-2-yl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
SMILESCCOC(=O)C(C)(Cc1ncccn1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIInChI=1S/C23H20F3N5O2/c1-3-33-21(32)22(2,13-19-27-10-4-11-28-19)18-9-12-29-20-17(14-30-31(18)20)15-5-7-16(8-6-15)23(24,25)26/h4-12,14H,3,13H2,1-2H3
InChIKeyOYIQRPLVJDGANH-UHFFFAOYSA-N
XLogP4.27
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-pyrimidin-2-yl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The IUPAC name of ethyl 2-methyl-3-pyrimidin-2-yl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate (CID 66963802) is ethyl 2-methyl-3-pyrimidin-2-yl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate.
What is the SMILES notation for ethyl 2-methyl-3-pyrimidin-2-yl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The canonical SMILES for ethyl 2-methyl-3-pyrimidin-2-yl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate is CCOC(=O)C(C)(Cc1ncccn1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12.
What is the InChIKey of ethyl 2-methyl-3-pyrimidin-2-yl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The InChIKey is OYIQRPLVJDGANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c1-3-33-21(32)22(2,13-19-27-10-4-11-28-19)18-9-12-29-20-17(14-30-31(18)20)15-5-7-16(8-6-15)23(24,25)26/h4-12,14H,3,13H2,1-2H3.
What are the key properties of ethyl 2-methyl-3-pyrimidin-2-yl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
ethyl 2-methyl-3-pyrimidin-2-yl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate has a molecular weight of 455.44 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-pyrimidin-2-yl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate is sourced from PubChem (CID 66963802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).