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

C23H24N8O3 — CID 22266765

IUPAC8-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4noc(-c5ccccc5)n4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C23H24N8O3/c1-3-10-30-20-18(22(32)31(11-4-2)23(30)33)26-19(27-20)16-12-24-29(13-16)14-17-25-21(34-28-17)15-8-6-5-7-9-15/h5-9,12-13H,3-4,10-11,14H2,1-2H3,(H,26,27)
InChIKeyFUKUTZINQOQZRW-UHFFFAOYSA-N
MW460.50 g/mol
LogP2.67
Rot. Bonds8

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

8-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 22266765) has the molecular formula C23H24N8O3 and a molecular weight of 460.50 g/mol. Its IUPAC name is 8-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID22266765
Molecular FormulaC23H24N8O3
Molecular Weight460.50 g/mol
Exact Mass460.20
IUPAC Name8-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4noc(-c5ccccc5)n4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C23H24N8O3/c1-3-10-30-20-18(22(32)31(11-4-2)23(30)33)26-19(27-20)16-12-24-29(13-16)14-17-25-21(34-28-17)15-8-6-5-7-9-15/h5-9,12-13H,3-4,10-11,14H2,1-2H3,(H,26,27)
InChIKeyFUKUTZINQOQZRW-UHFFFAOYSA-N
XLogP2.67
TPSA129.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (CID 22266765) is 8-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(Cc4noc(-c5ccccc5)n4)c3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is FUKUTZINQOQZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O3/c1-3-10-30-20-18(22(32)31(11-4-2)23(30)33)26-19(27-20)16-12-24-29(13-16)14-17-25-21(34-28-17)15-8-6-5-7-9-15/h5-9,12-13H,3-4,10-11,14H2,1-2H3,(H,26,27).
What are the key properties of 8-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 460.50 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 22266765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).