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

C25H22F3N3O2 — CID 66963482

IUPACethyl (2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
SMILESCCOC(=O)[C@@](C)(Cc1ccccc1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIInChI=1S/C25H22F3N3O2/c1-3-33-23(32)24(2,15-17-7-5-4-6-8-17)21-13-14-29-22-20(16-30-31(21)22)18-9-11-19(12-10-18)25(26,27)28/h4-14,16H,3,15H2,1-2H3/t24-/m0/s1
InChIKeyNCSDOKWVLNDFKG-DEOSSOPVSA-N
MW453.46 g/mol
LogP5.48
Rot. Bonds6

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

ethyl (2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate (PubChem CID 66963482) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is ethyl (2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
PubChem CID66963482
Molecular FormulaC25H22F3N3O2
Molecular Weight453.46 g/mol
Exact Mass453.17
IUPAC Nameethyl (2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
SMILESCCOC(=O)[C@@](C)(Cc1ccccc1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIInChI=1S/C25H22F3N3O2/c1-3-33-23(32)24(2,15-17-7-5-4-6-8-17)21-13-14-29-22-20(16-30-31(21)22)18-9-11-19(12-10-18)25(26,27)28/h4-14,16H,3,15H2,1-2H3/t24-/m0/s1
InChIKeyNCSDOKWVLNDFKG-DEOSSOPVSA-N
XLogP5.48
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 68212658
CID 68212658
CID 49855246
CID 49855246
CID 66964555
CID 66964555
CID 118720405
CID 118720405
CID 5182613
CID 5182613
CID 2980779
CID 2980779
CID 9551527
CID 9551527
CID 4400062
CID 4400062
CID 66963512
CID 66963512
CID 66963587
CID 66963587
CID 66963820
CID 66963820
CID 66963944
CID 66963944

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The IUPAC name of ethyl (2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate (CID 66963482) is ethyl (2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate.
What is the SMILES notation for ethyl (2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The canonical SMILES for ethyl (2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate is CCOC(=O)[C@@](C)(Cc1ccccc1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12.
What is the InChIKey of ethyl (2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The InChIKey is NCSDOKWVLNDFKG-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H22F3N3O2/c1-3-33-23(32)24(2,15-17-7-5-4-6-8-17)21-13-14-29-22-20(16-30-31(21)22)18-9-11-19(12-10-18)25(26,27)28/h4-14,16H,3,15H2,1-2H3/t24-/m0/s1.
What are the key properties of ethyl (2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
ethyl (2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate has a molecular weight of 453.46 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate is sourced from PubChem (CID 66963482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).