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

C27H28FN3O2 — CID 66964530

IUPACethyl 2-[3-[4-(2-fluoropropan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
SMILESCCOC(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3ccc(C(C)(C)F)cc3)cnn12
InChIInChI=1S/C27H28FN3O2/c1-5-33-25(32)27(4,17-19-9-7-6-8-10-19)23-15-16-29-24-22(18-30-31(23)24)20-11-13-21(14-12-20)26(2,3)28/h6-16,18H,5,17H2,1-4H3
InChIKeyXDWIEYYNDKIVKE-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.66
Rot. Bonds7

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

ethyl 2-[3-[4-(2-fluoropropan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate (PubChem CID 66964530) has the molecular formula C27H28FN3O2 and a molecular weight of 445.54 g/mol. Its IUPAC name is ethyl 2-[3-[4-(2-fluoropropan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[3-[4-(2-fluoropropan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
PubChem CID66964530
Molecular FormulaC27H28FN3O2
Molecular Weight445.54 g/mol
Exact Mass445.22
IUPAC Nameethyl 2-[3-[4-(2-fluoropropan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
SMILESCCOC(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3ccc(C(C)(C)F)cc3)cnn12
InChIInChI=1S/C27H28FN3O2/c1-5-33-25(32)27(4,17-19-9-7-6-8-10-19)23-15-16-29-24-22(18-30-31(23)24)20-11-13-21(14-12-20)26(2,3)28/h6-16,18H,5,17H2,1-4H3
InChIKeyXDWIEYYNDKIVKE-UHFFFAOYSA-N
XLogP5.66
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-(2-fluoropropan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate?
The IUPAC name of ethyl 2-[3-[4-(2-fluoropropan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate (CID 66964530) is ethyl 2-[3-[4-(2-fluoropropan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[3-[4-(2-fluoropropan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[3-[4-(2-fluoropropan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate is CCOC(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3ccc(C(C)(C)F)cc3)cnn12.
What is the InChIKey of ethyl 2-[3-[4-(2-fluoropropan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate?
The InChIKey is XDWIEYYNDKIVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O2/c1-5-33-25(32)27(4,17-19-9-7-6-8-10-19)23-15-16-29-24-22(18-30-31(23)24)20-11-13-21(14-12-20)26(2,3)28/h6-16,18H,5,17H2,1-4H3.
What are the key properties of ethyl 2-[3-[4-(2-fluoropropan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate?
ethyl 2-[3-[4-(2-fluoropropan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate has a molecular weight of 445.54 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-(2-fluoropropan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 66964530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).