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

C24H25N7O3 — CID 22266775

IUPAC8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(-c5ccccc5)on4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C24H25N7O3/c1-3-10-30-22-20(23(32)31(11-4-2)24(30)33)26-21(27-22)17-13-25-29(14-17)15-18-12-19(34-28-18)16-8-6-5-7-9-16/h5-9,12-14H,3-4,10-11,15H2,1-2H3,(H,26,27)
InChIKeyQHQXJNOXMJZDGX-UHFFFAOYSA-N
MW459.51 g/mol
LogP3.27
Rot. Bonds8

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

8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 22266775) has the molecular formula C24H25N7O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is 8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID22266775
Molecular FormulaC24H25N7O3
Molecular Weight459.51 g/mol
Exact Mass459.20
IUPAC Name8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(-c5ccccc5)on4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C24H25N7O3/c1-3-10-30-22-20(23(32)31(11-4-2)24(30)33)26-21(27-22)17-13-25-29(14-17)15-18-12-19(34-28-18)16-8-6-5-7-9-16/h5-9,12-14H,3-4,10-11,15H2,1-2H3,(H,26,27)
InChIKeyQHQXJNOXMJZDGX-UHFFFAOYSA-N
XLogP3.27
TPSA116.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (CID 22266775) is 8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(-c5ccccc5)on4)c3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is QHQXJNOXMJZDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O3/c1-3-10-30-22-20(23(32)31(11-4-2)24(30)33)26-21(27-22)17-13-25-29(14-17)15-18-12-19(34-28-18)16-8-6-5-7-9-16/h5-9,12-14H,3-4,10-11,15H2,1-2H3,(H,26,27).
What are the key properties of 8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 459.51 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 22266775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).