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

C22H21ClN8O3 — CID 22266740

IUPAC8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-3-ethyl-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4noc(-c5ccc(Cl)cc5)n4)c3)nc2n(CC)c1=O
InChIInChI=1S/C22H21ClN8O3/c1-3-9-31-21(32)17-19(30(4-2)22(31)33)27-18(26-17)14-10-24-29(11-14)12-16-25-20(34-28-16)13-5-7-15(23)8-6-13/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,26,27)
InChIKeyWAOQRZQZZCJCEO-UHFFFAOYSA-N
MW480.92 g/mol
LogP2.93
Rot. Bonds7

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

8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-3-ethyl-1-propyl-7H-purine-2,6-dione (PubChem CID 22266740) has the molecular formula C22H21ClN8O3 and a molecular weight of 480.92 g/mol. Its IUPAC name is 8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-3-ethyl-1-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-3-ethyl-1-propyl-7H-purine-2,6-dione
PubChem CID22266740
Molecular FormulaC22H21ClN8O3
Molecular Weight480.92 g/mol
Exact Mass480.14
IUPAC Name8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-3-ethyl-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4noc(-c5ccc(Cl)cc5)n4)c3)nc2n(CC)c1=O
InChIInChI=1S/C22H21ClN8O3/c1-3-9-31-21(32)17-19(30(4-2)22(31)33)27-18(26-17)14-10-24-29(11-14)12-16-25-20(34-28-16)13-5-7-15(23)8-6-13/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,26,27)
InChIKeyWAOQRZQZZCJCEO-UHFFFAOYSA-N
XLogP2.93
TPSA129.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.92
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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]-3-ethyl-1-propyl-7H-purine-2,6-dione?
The IUPAC name of 8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-3-ethyl-1-propyl-7H-purine-2,6-dione (CID 22266740) is 8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-3-ethyl-1-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-3-ethyl-1-propyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-3-ethyl-1-propyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(Cc4noc(-c5ccc(Cl)cc5)n4)c3)nc2n(CC)c1=O.
What is the InChIKey of 8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-3-ethyl-1-propyl-7H-purine-2,6-dione?
The InChIKey is WAOQRZQZZCJCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN8O3/c1-3-9-31-21(32)17-19(30(4-2)22(31)33)27-18(26-17)14-10-24-29(11-14)12-16-25-20(34-28-16)13-5-7-15(23)8-6-13/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,26,27).
What are the key properties of 8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-3-ethyl-1-propyl-7H-purine-2,6-dione?
8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-3-ethyl-1-propyl-7H-purine-2,6-dione has a molecular weight of 480.92 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 10 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]-3-ethyl-1-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 22266740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).