3-ethyl-8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione

C23H23N7O3 — CID 22266750

IUPAC3-ethyl-8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(-c5ccccc5)on4)c3)nc2n(CC)c1=O
InChIInChI=1S/C23H23N7O3/c1-3-10-30-22(31)19-21(29(4-2)23(30)32)26-20(25-19)16-12-24-28(13-16)14-17-11-18(33-27-17)15-8-6-5-7-9-15/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,25,26)
InChIKeyKPOXUTZOJUIQOA-UHFFFAOYSA-N
MW445.48 g/mol
LogP2.88
Rot. Bonds7

About 3-ethyl-8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione

3-ethyl-8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione (PubChem CID 22266750) has the molecular formula C23H23N7O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is 3-ethyl-8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione
PubChem CID22266750
Molecular FormulaC23H23N7O3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC Name3-ethyl-8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(-c5ccccc5)on4)c3)nc2n(CC)c1=O
InChIInChI=1S/C23H23N7O3/c1-3-10-30-22(31)19-21(29(4-2)23(30)32)26-20(25-19)16-12-24-28(13-16)14-17-11-18(33-27-17)15-8-6-5-7-9-15/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,25,26)
InChIKeyKPOXUTZOJUIQOA-UHFFFAOYSA-N
XLogP2.88
TPSA116.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione?
The IUPAC name of 3-ethyl-8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione (CID 22266750) is 3-ethyl-8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 3-ethyl-8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione?
The canonical SMILES for 3-ethyl-8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(-c5ccccc5)on4)c3)nc2n(CC)c1=O.
What is the InChIKey of 3-ethyl-8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione?
The InChIKey is KPOXUTZOJUIQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3/c1-3-10-30-22(31)19-21(29(4-2)23(30)32)26-20(25-19)16-12-24-28(13-16)14-17-11-18(33-27-17)15-8-6-5-7-9-15/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,25,26).
What are the key properties of 3-ethyl-8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione?
3-ethyl-8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione has a molecular weight of 445.48 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 22266750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).