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

C21H19N7O3 — CID 22266771

IUPAC8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione
SMILESCCCn1c(=O)[nH]c2nc(-c3cnn(Cc4cc(-c5ccccc5)on4)c3)[nH]c2c1=O
InChIInChI=1S/C21H19N7O3/c1-2-8-28-20(29)17-19(25-21(28)30)24-18(23-17)14-10-22-27(11-14)12-15-9-16(31-26-15)13-6-4-3-5-7-13/h3-7,9-11H,2,8,12H2,1H3,(H,23,24)(H,25,30)
InChIKeyIUHRTIPHEUHZTC-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.39
Rot. Bonds6

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

8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione (PubChem CID 22266771) has the molecular formula C21H19N7O3 and a molecular weight of 417.43 g/mol. Its IUPAC name is 8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione
PubChem CID22266771
Molecular FormulaC21H19N7O3
Molecular Weight417.43 g/mol
Exact Mass417.15
IUPAC Name8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione
SMILESCCCn1c(=O)[nH]c2nc(-c3cnn(Cc4cc(-c5ccccc5)on4)c3)[nH]c2c1=O
InChIInChI=1S/C21H19N7O3/c1-2-8-28-20(29)17-19(25-21(28)30)24-18(23-17)14-10-22-27(11-14)12-15-9-16(31-26-15)13-6-4-3-5-7-13/h3-7,9-11H,2,8,12H2,1H3,(H,23,24)(H,25,30)
InChIKeyIUHRTIPHEUHZTC-UHFFFAOYSA-N
XLogP2.39
TPSA127.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione (CID 22266771) is 8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione is CCCn1c(=O)[nH]c2nc(-c3cnn(Cc4cc(-c5ccccc5)on4)c3)[nH]c2c1=O.
What is the InChIKey of 8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione?
The InChIKey is IUHRTIPHEUHZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O3/c1-2-8-28-20(29)17-19(25-21(28)30)24-18(23-17)14-10-22-27(11-14)12-15-9-16(31-26-15)13-6-4-3-5-7-13/h3-7,9-11H,2,8,12H2,1H3,(H,23,24)(H,25,30).
What are the key properties of 8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione?
8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione has a molecular weight of 417.43 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 22266771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).