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

C23H23ClN8O3 — CID 91125701

IUPAC8-[5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1H-pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cn[nH]c3Cc3nc(-c4ccc(Cl)cc4)no3)nc2n(CCC)c1=O
InChIInChI=1S/C23H23ClN8O3/c1-3-9-31-21-18(22(33)32(10-4-2)23(31)34)27-20(28-21)15-12-25-29-16(15)11-17-26-19(30-35-17)13-5-7-14(24)8-6-13/h5-8,12H,3-4,9-11H2,1-2H3,(H,25,29)(H,27,28)
InChIKeySMUUMQRKNOQRNJ-UHFFFAOYSA-N
MW494.94 g/mol
LogP3.39
Rot. Bonds8

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

8-[5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1H-pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 91125701) has the molecular formula C23H23ClN8O3 and a molecular weight of 494.94 g/mol. Its IUPAC name is 8-[5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1H-pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1H-pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID91125701
Molecular FormulaC23H23ClN8O3
Molecular Weight494.94 g/mol
Exact Mass494.16
IUPAC Name8-[5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1H-pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cn[nH]c3Cc3nc(-c4ccc(Cl)cc4)no3)nc2n(CCC)c1=O
InChIInChI=1S/C23H23ClN8O3/c1-3-9-31-21-18(22(33)32(10-4-2)23(31)34)27-20(28-21)15-12-25-29-16(15)11-17-26-19(30-35-17)13-5-7-14(24)8-6-13/h5-8,12H,3-4,9-11H2,1-2H3,(H,25,29)(H,27,28)
InChIKeySMUUMQRKNOQRNJ-UHFFFAOYSA-N
XLogP3.39
TPSA140.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.94
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1H-pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1H-pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (CID 91125701) is 8-[5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1H-pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1H-pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1H-pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cn[nH]c3Cc3nc(-c4ccc(Cl)cc4)no3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1H-pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is SMUUMQRKNOQRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN8O3/c1-3-9-31-21-18(22(33)32(10-4-2)23(31)34)27-20(28-21)15-12-25-29-16(15)11-17-26-19(30-35-17)13-5-7-14(24)8-6-13/h5-8,12H,3-4,9-11H2,1-2H3,(H,25,29)(H,27,28).
What are the key properties of 8-[5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1H-pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1H-pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 494.94 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1H-pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 91125701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).