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

C20H17ClN8O3 — CID 10226014

IUPAC8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione
SMILESCCCn1c(=O)[nH]c2nc(-c3cnn(Cc4noc(-c5ccc(Cl)cc5)n4)c3)[nH]c2c1=O
InChIInChI=1S/C20H17ClN8O3/c1-2-7-29-19(30)15-17(26-20(29)31)25-16(24-15)12-8-22-28(9-12)10-14-23-18(32-27-14)11-3-5-13(21)6-4-11/h3-6,8-9H,2,7,10H2,1H3,(H,24,25)(H,26,31)
InChIKeyHWHLLTUJISZFDN-UHFFFAOYSA-N
MW452.86 g/mol
LogP2.44
Rot. Bonds6

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

8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione (PubChem CID 10226014) has the molecular formula C20H17ClN8O3 and a molecular weight of 452.86 g/mol. Its IUPAC name is 8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione
PubChem CID10226014
Molecular FormulaC20H17ClN8O3
Molecular Weight452.86 g/mol
Exact Mass452.11
IUPAC Name8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione
SMILESCCCn1c(=O)[nH]c2nc(-c3cnn(Cc4noc(-c5ccc(Cl)cc5)n4)c3)[nH]c2c1=O
InChIInChI=1S/C20H17ClN8O3/c1-2-7-29-19(30)15-17(26-20(29)31)25-16(24-15)12-8-22-28(9-12)10-14-23-18(32-27-14)11-3-5-13(21)6-4-11/h3-6,8-9H,2,7,10H2,1H3,(H,24,25)(H,26,31)
InChIKeyHWHLLTUJISZFDN-UHFFFAOYSA-N
XLogP2.44
TPSA140.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.86
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[[5-(4-chlorophenyl)-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-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione (CID 10226014) is 8-[1-[[5-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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(-c5ccc(Cl)cc5)n4)c3)[nH]c2c1=O.
What is the InChIKey of 8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione?
The InChIKey is HWHLLTUJISZFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN8O3/c1-2-7-29-19(30)15-17(26-20(29)31)25-16(24-15)12-8-22-28(9-12)10-14-23-18(32-27-14)11-3-5-13(21)6-4-11/h3-6,8-9H,2,7,10H2,1H3,(H,24,25)(H,26,31).
What are the key properties of 8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione?
8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione has a molecular weight of 452.86 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 10226014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).