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

C26H23F4N3O2 — CID 66964489

IUPACethyl 3-(3-fluorophenyl)-2-methyl-2-[2-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
SMILESCCOC(=O)C(C)(Cc1cccc(F)c1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)c(C)nn12
InChIInChI=1S/C26H23F4N3O2/c1-4-35-24(34)25(3,15-17-6-5-7-20(27)14-17)21-12-13-31-23-22(16(2)32-33(21)23)18-8-10-19(11-9-18)26(28,29)30/h5-14H,4,15H2,1-3H3
InChIKeyXZPCMBOTSAFAPS-UHFFFAOYSA-N
MW485.48 g/mol
LogP5.93
Rot. Bonds6

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

ethyl 3-(3-fluorophenyl)-2-methyl-2-[2-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate (PubChem CID 66964489) has the molecular formula C26H23F4N3O2 and a molecular weight of 485.48 g/mol. Its IUPAC name is ethyl 3-(3-fluorophenyl)-2-methyl-2-[2-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-(3-fluorophenyl)-2-methyl-2-[2-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
PubChem CID66964489
Molecular FormulaC26H23F4N3O2
Molecular Weight485.48 g/mol
Exact Mass485.17
IUPAC Nameethyl 3-(3-fluorophenyl)-2-methyl-2-[2-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
SMILESCCOC(=O)C(C)(Cc1cccc(F)c1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)c(C)nn12
InChIInChI=1S/C26H23F4N3O2/c1-4-35-24(34)25(3,15-17-6-5-7-20(27)14-17)21-12-13-31-23-22(16(2)32-33(21)23)18-8-10-19(11-9-18)26(28,29)30/h5-14H,4,15H2,1-3H3
InChIKeyXZPCMBOTSAFAPS-UHFFFAOYSA-N
XLogP5.93
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.48
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-fluorophenyl)-2-methyl-2-[2-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The IUPAC name of ethyl 3-(3-fluorophenyl)-2-methyl-2-[2-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate (CID 66964489) is ethyl 3-(3-fluorophenyl)-2-methyl-2-[2-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate.
What is the SMILES notation for ethyl 3-(3-fluorophenyl)-2-methyl-2-[2-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The canonical SMILES for ethyl 3-(3-fluorophenyl)-2-methyl-2-[2-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate is CCOC(=O)C(C)(Cc1cccc(F)c1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)c(C)nn12.
What is the InChIKey of ethyl 3-(3-fluorophenyl)-2-methyl-2-[2-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The InChIKey is XZPCMBOTSAFAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N3O2/c1-4-35-24(34)25(3,15-17-6-5-7-20(27)14-17)21-12-13-31-23-22(16(2)32-33(21)23)18-8-10-19(11-9-18)26(28,29)30/h5-14H,4,15H2,1-3H3.
What are the key properties of ethyl 3-(3-fluorophenyl)-2-methyl-2-[2-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
ethyl 3-(3-fluorophenyl)-2-methyl-2-[2-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate has a molecular weight of 485.48 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-fluorophenyl)-2-methyl-2-[2-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate is sourced from PubChem (CID 66964489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).