ethyl 2-[3-(1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]acetate

C18H20N4O2 — CID 134960958

IUPACethyl 2-[3-(1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]acetate
SMILESCCOC(=O)Cc1cccc(-c2ncnc3c2cnn3C(C)C)c1
InChIInChI=1S/C18H20N4O2/c1-4-24-16(23)9-13-6-5-7-14(8-13)17-15-10-21-22(12(2)3)18(15)20-11-19-17/h5-8,10-12H,4,9H2,1-3H3
InChIKeyHRNXZAQTSSJTNG-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.18
Rot. Bonds5

About ethyl 2-[3-(1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]acetate

ethyl 2-[3-(1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]acetate (PubChem CID 134960958) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is ethyl 2-[3-(1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]acetate
PubChem CID134960958
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Nameethyl 2-[3-(1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]acetate
SMILESCCOC(=O)Cc1cccc(-c2ncnc3c2cnn3C(C)C)c1
InChIInChI=1S/C18H20N4O2/c1-4-24-16(23)9-13-6-5-7-14(8-13)17-15-10-21-22(12(2)3)18(15)20-11-19-17/h5-8,10-12H,4,9H2,1-3H3
InChIKeyHRNXZAQTSSJTNG-UHFFFAOYSA-N
XLogP3.18
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]acetate?
The IUPAC name of ethyl 2-[3-(1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]acetate (CID 134960958) is ethyl 2-[3-(1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-(1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]acetate?
The canonical SMILES for ethyl 2-[3-(1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]acetate is CCOC(=O)Cc1cccc(-c2ncnc3c2cnn3C(C)C)c1.
What is the InChIKey of ethyl 2-[3-(1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]acetate?
The InChIKey is HRNXZAQTSSJTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-4-24-16(23)9-13-6-5-7-14(8-13)17-15-10-21-22(12(2)3)18(15)20-11-19-17/h5-8,10-12H,4,9H2,1-3H3.
What are the key properties of ethyl 2-[3-(1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]acetate?
ethyl 2-[3-(1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]acetate has a molecular weight of 324.38 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]acetate is sourced from PubChem (CID 134960958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).