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

C23H22ClN7O3 — CID 11420226

IUPAC8-[1-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-3-ethyl-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(-c5ccc(Cl)cc5)on4)c3)nc2n(CC)c1=O
InChIInChI=1S/C23H22ClN7O3/c1-3-9-31-22(32)19-21(30(4-2)23(31)33)27-20(26-19)15-11-25-29(12-15)13-17-10-18(34-28-17)14-5-7-16(24)8-6-14/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,26,27)
InChIKeyPSHSAHVUUAGSSH-UHFFFAOYSA-N
MW479.93 g/mol
LogP3.54
Rot. Bonds7

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

8-[1-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-3-ethyl-1-propyl-7H-purine-2,6-dione (PubChem CID 11420226) has the molecular formula C23H22ClN7O3 and a molecular weight of 479.93 g/mol. Its IUPAC name is 8-[1-[[5-(4-chlorophenyl)-1,2-oxazol-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-oxazol-3-yl]methyl]pyrazol-4-yl]-3-ethyl-1-propyl-7H-purine-2,6-dione
PubChem CID11420226
Molecular FormulaC23H22ClN7O3
Molecular Weight479.93 g/mol
Exact Mass479.15
IUPAC Name8-[1-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-3-ethyl-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(-c5ccc(Cl)cc5)on4)c3)nc2n(CC)c1=O
InChIInChI=1S/C23H22ClN7O3/c1-3-9-31-22(32)19-21(30(4-2)23(31)33)27-20(26-19)15-11-25-29(12-15)13-17-10-18(34-28-17)14-5-7-16(24)8-6-14/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,26,27)
InChIKeyPSHSAHVUUAGSSH-UHFFFAOYSA-N
XLogP3.54
TPSA116.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.93
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[[5-(4-chlorophenyl)-1,2-oxazol-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-oxazol-3-yl]methyl]pyrazol-4-yl]-3-ethyl-1-propyl-7H-purine-2,6-dione (CID 11420226) is 8-[1-[[5-(4-chlorophenyl)-1,2-oxazol-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-oxazol-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-oxazol-3-yl]methyl]pyrazol-4-yl]-3-ethyl-1-propyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(-c5ccc(Cl)cc5)on4)c3)nc2n(CC)c1=O.
What is the InChIKey of 8-[1-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-3-ethyl-1-propyl-7H-purine-2,6-dione?
The InChIKey is PSHSAHVUUAGSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O3/c1-3-9-31-22(32)19-21(30(4-2)23(31)33)27-20(26-19)15-11-25-29(12-15)13-17-10-18(34-28-17)14-5-7-16(24)8-6-14/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,26,27).
What are the key properties of 8-[1-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-3-ethyl-1-propyl-7H-purine-2,6-dione?
8-[1-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-3-ethyl-1-propyl-7H-purine-2,6-dione has a molecular weight of 479.93 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-3-ethyl-1-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 11420226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).