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

C20H18N8O3 — CID 22266761

IUPAC8-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione
SMILESCCCn1c(=O)[nH]c2nc(-c3cnn(Cc4noc(-c5ccccc5)n4)c3)[nH]c2c1=O
InChIInChI=1S/C20H18N8O3/c1-2-8-28-19(29)15-17(25-20(28)30)24-16(23-15)13-9-21-27(10-13)11-14-22-18(31-26-14)12-6-4-3-5-7-12/h3-7,9-10H,2,8,11H2,1H3,(H,23,24)(H,25,30)
InChIKeySFKVNTJTARTRFD-UHFFFAOYSA-N
MW418.42 g/mol
LogP1.78
Rot. Bonds6

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

8-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione (PubChem CID 22266761) has the molecular formula C20H18N8O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is 8-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione
PubChem CID22266761
Molecular FormulaC20H18N8O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name8-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione
SMILESCCCn1c(=O)[nH]c2nc(-c3cnn(Cc4noc(-c5ccccc5)n4)c3)[nH]c2c1=O
InChIInChI=1S/C20H18N8O3/c1-2-8-28-19(29)15-17(25-20(28)30)24-16(23-15)13-9-21-27(10-13)11-14-22-18(31-26-14)12-6-4-3-5-7-12/h3-7,9-10H,2,8,11H2,1H3,(H,23,24)(H,25,30)
InChIKeySFKVNTJTARTRFD-UHFFFAOYSA-N
XLogP1.78
TPSA140.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-propyl-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione (CID 22266761) is 8-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione is CCCn1c(=O)[nH]c2nc(-c3cnn(Cc4noc(-c5ccccc5)n4)c3)[nH]c2c1=O.
What is the InChIKey of 8-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione?
The InChIKey is SFKVNTJTARTRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8O3/c1-2-8-28-19(29)15-17(25-20(28)30)24-16(23-15)13-9-21-27(10-13)11-14-22-18(31-26-14)12-6-4-3-5-7-12/h3-7,9-10H,2,8,11H2,1H3,(H,23,24)(H,25,30).
What are the key properties of 8-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione?
8-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione has a molecular weight of 418.42 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-propyl-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 22266761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).