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

C28H23F3N4O2S — CID 66964037

IUPACethyl 2-methyl-3-(2-phenyl-1,3-thiazol-4-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
SMILESCCOC(=O)C(C)(Cc1csc(-c2ccccc2)n1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIInChI=1S/C28H23F3N4O2S/c1-3-37-26(36)27(2,15-21-17-38-25(34-21)19-7-5-4-6-8-19)23-13-14-32-24-22(16-33-35(23)24)18-9-11-20(12-10-18)28(29,30)31/h4-14,16-17H,3,15H2,1-2H3
InChIKeyCLSHDEKSRXNDSY-UHFFFAOYSA-N
MW536.58 g/mol
LogP6.60
Rot. Bonds7

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

ethyl 2-methyl-3-(2-phenyl-1,3-thiazol-4-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate (PubChem CID 66964037) has the molecular formula C28H23F3N4O2S and a molecular weight of 536.58 g/mol. Its IUPAC name is ethyl 2-methyl-3-(2-phenyl-1,3-thiazol-4-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-(2-phenyl-1,3-thiazol-4-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
PubChem CID66964037
Molecular FormulaC28H23F3N4O2S
Molecular Weight536.58 g/mol
Exact Mass536.15
IUPAC Nameethyl 2-methyl-3-(2-phenyl-1,3-thiazol-4-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
SMILESCCOC(=O)C(C)(Cc1csc(-c2ccccc2)n1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIInChI=1S/C28H23F3N4O2S/c1-3-37-26(36)27(2,15-21-17-38-25(34-21)19-7-5-4-6-8-19)23-13-14-32-24-22(16-33-35(23)24)18-9-11-20(12-10-18)28(29,30)31/h4-14,16-17H,3,15H2,1-2H3
InChIKeyCLSHDEKSRXNDSY-UHFFFAOYSA-N
XLogP6.60
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.58
LogP ≤ 56.60
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-(2-phenyl-1,3-thiazol-4-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The IUPAC name of ethyl 2-methyl-3-(2-phenyl-1,3-thiazol-4-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate (CID 66964037) is ethyl 2-methyl-3-(2-phenyl-1,3-thiazol-4-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate.
What is the SMILES notation for ethyl 2-methyl-3-(2-phenyl-1,3-thiazol-4-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The canonical SMILES for ethyl 2-methyl-3-(2-phenyl-1,3-thiazol-4-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate is CCOC(=O)C(C)(Cc1csc(-c2ccccc2)n1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12.
What is the InChIKey of ethyl 2-methyl-3-(2-phenyl-1,3-thiazol-4-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The InChIKey is CLSHDEKSRXNDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O2S/c1-3-37-26(36)27(2,15-21-17-38-25(34-21)19-7-5-4-6-8-19)23-13-14-32-24-22(16-33-35(23)24)18-9-11-20(12-10-18)28(29,30)31/h4-14,16-17H,3,15H2,1-2H3.
What are the key properties of ethyl 2-methyl-3-(2-phenyl-1,3-thiazol-4-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
ethyl 2-methyl-3-(2-phenyl-1,3-thiazol-4-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate has a molecular weight of 536.58 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-(2-phenyl-1,3-thiazol-4-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate is sourced from PubChem (CID 66964037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).