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

C23H21F3N4O3 — CID 66964592

IUPACethyl 2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
SMILESCCOC(=O)C(C)(Cc1cc(C)on1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIInChI=1S/C23H21F3N4O3/c1-4-32-21(31)22(3,12-17-11-14(2)33-29-17)19-9-10-27-20-18(13-28-30(19)20)15-5-7-16(8-6-15)23(24,25)26/h5-11,13H,4,12H2,1-3H3
InChIKeyPMOJPTDQOBPVCZ-UHFFFAOYSA-N
MW458.44 g/mol
LogP4.78
Rot. Bonds6

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

ethyl 2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate (PubChem CID 66964592) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is ethyl 2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
PubChem CID66964592
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC Nameethyl 2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
SMILESCCOC(=O)C(C)(Cc1cc(C)on1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIInChI=1S/C23H21F3N4O3/c1-4-32-21(31)22(3,12-17-11-14(2)33-29-17)19-9-10-27-20-18(13-28-30(19)20)15-5-7-16(8-6-15)23(24,25)26/h5-11,13H,4,12H2,1-3H3
InChIKeyPMOJPTDQOBPVCZ-UHFFFAOYSA-N
XLogP4.78
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.78
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-(5-methyl-1,2-oxazol-3-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The IUPAC name of ethyl 2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate (CID 66964592) is ethyl 2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate.
What is the SMILES notation for ethyl 2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The canonical SMILES for ethyl 2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate is CCOC(=O)C(C)(Cc1cc(C)on1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12.
What is the InChIKey of ethyl 2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The InChIKey is PMOJPTDQOBPVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c1-4-32-21(31)22(3,12-17-11-14(2)33-29-17)19-9-10-27-20-18(13-28-30(19)20)15-5-7-16(8-6-15)23(24,25)26/h5-11,13H,4,12H2,1-3H3.
What are the key properties of ethyl 2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
ethyl 2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate has a molecular weight of 458.44 g/mol, XLogP of 4.78, 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-(5-methyl-1,2-oxazol-3-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate is sourced from PubChem (CID 66964592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).