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

C23H25N5O3 — CID 66964035

IUPACethyl 2-methyl-3-phenyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
SMILESCCOC(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3nc(C(C)C)no3)cnn12
InChIInChI=1S/C23H25N5O3/c1-5-30-22(29)23(4,13-16-9-7-6-8-10-16)18-11-12-24-20-17(14-25-28(18)20)21-26-19(15(2)3)27-31-21/h6-12,14-15H,5,13H2,1-4H3
InChIKeyCJIWAPAKTUAZDV-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.97
Rot. Bonds7

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

ethyl 2-methyl-3-phenyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate (PubChem CID 66964035) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is ethyl 2-methyl-3-phenyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-phenyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
PubChem CID66964035
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Nameethyl 2-methyl-3-phenyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
SMILESCCOC(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3nc(C(C)C)no3)cnn12
InChIInChI=1S/C23H25N5O3/c1-5-30-22(29)23(4,13-16-9-7-6-8-10-16)18-11-12-24-20-17(14-25-28(18)20)21-26-19(15(2)3)27-31-21/h6-12,14-15H,5,13H2,1-4H3
InChIKeyCJIWAPAKTUAZDV-UHFFFAOYSA-N
XLogP3.97
TPSA95.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-phenyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The IUPAC name of ethyl 2-methyl-3-phenyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate (CID 66964035) is ethyl 2-methyl-3-phenyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate.
What is the SMILES notation for ethyl 2-methyl-3-phenyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The canonical SMILES for ethyl 2-methyl-3-phenyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate is CCOC(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3nc(C(C)C)no3)cnn12.
What is the InChIKey of ethyl 2-methyl-3-phenyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The InChIKey is CJIWAPAKTUAZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-5-30-22(29)23(4,13-16-9-7-6-8-10-16)18-11-12-24-20-17(14-25-28(18)20)21-26-19(15(2)3)27-31-21/h6-12,14-15H,5,13H2,1-4H3.
What are the key properties of ethyl 2-methyl-3-phenyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
ethyl 2-methyl-3-phenyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate has a molecular weight of 419.49 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-phenyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate is sourced from PubChem (CID 66964035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).