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

C23H23ClN8O3 — CID 11698898

IUPAC8-[1-[[5-(4-chlorophenyl)-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(-c5ccc(Cl)cc5)n4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C23H23ClN8O3/c1-3-9-31-20-18(22(33)32(10-4-2)23(31)34)27-19(28-20)15-11-25-30(12-15)13-17-26-21(35-29-17)14-5-7-16(24)8-6-14/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,27,28)
InChIKeyXQBUMQMRPGEFTC-UHFFFAOYSA-N
MW494.94 g/mol
LogP3.32
Rot. Bonds8

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

8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 11698898) has the molecular formula C23H23ClN8O3 and a molecular weight of 494.94 g/mol. Its IUPAC name is 8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID11698898
Molecular FormulaC23H23ClN8O3
Molecular Weight494.94 g/mol
Exact Mass494.16
IUPAC Name8-[1-[[5-(4-chlorophenyl)-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(-c5ccc(Cl)cc5)n4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C23H23ClN8O3/c1-3-9-31-20-18(22(33)32(10-4-2)23(31)34)27-19(28-20)15-11-25-30(12-15)13-17-26-21(35-29-17)14-5-7-16(24)8-6-14/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,27,28)
InChIKeyXQBUMQMRPGEFTC-UHFFFAOYSA-N
XLogP3.32
TPSA129.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.94
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (CID 11698898) is 8-[1-[[5-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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(-c5ccc(Cl)cc5)n4)c3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is XQBUMQMRPGEFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN8O3/c1-3-9-31-20-18(22(33)32(10-4-2)23(31)34)27-19(28-20)15-11-25-30(12-15)13-17-26-21(35-29-17)14-5-7-16(24)8-6-14/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,27,28).
What are the key properties of 8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 494.94 g/mol, XLogP of 3.32, 8 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]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 11698898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).