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

C23H21F3N8O3 — CID 22266732

IUPAC3-ethyl-1-propyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4noc(-c5ccc(C(F)(F)F)cc5)n4)c3)nc2n(CC)c1=O
InChIInChI=1S/C23H21F3N8O3/c1-3-9-34-21(35)17-19(33(4-2)22(34)36)30-18(29-17)14-10-27-32(11-14)12-16-28-20(37-31-16)13-5-7-15(8-6-13)23(24,25)26/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,29,30)
InChIKeyQWEXAHRQNWDFGL-UHFFFAOYSA-N
MW514.47 g/mol
LogP3.30
Rot. Bonds7

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

3-ethyl-1-propyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione (PubChem CID 22266732) has the molecular formula C23H21F3N8O3 and a molecular weight of 514.47 g/mol. Its IUPAC name is 3-ethyl-1-propyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-1-propyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione
PubChem CID22266732
Molecular FormulaC23H21F3N8O3
Molecular Weight514.47 g/mol
Exact Mass514.17
IUPAC Name3-ethyl-1-propyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4noc(-c5ccc(C(F)(F)F)cc5)n4)c3)nc2n(CC)c1=O
InChIInChI=1S/C23H21F3N8O3/c1-3-9-34-21(35)17-19(33(4-2)22(34)36)30-18(29-17)14-10-27-32(11-14)12-16-28-20(37-31-16)13-5-7-15(8-6-13)23(24,25)26/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,29,30)
InChIKeyQWEXAHRQNWDFGL-UHFFFAOYSA-N
XLogP3.30
TPSA129.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.47
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-propyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione?
The IUPAC name of 3-ethyl-1-propyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione (CID 22266732) is 3-ethyl-1-propyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione.
What is the SMILES notation for 3-ethyl-1-propyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione?
The canonical SMILES for 3-ethyl-1-propyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(Cc4noc(-c5ccc(C(F)(F)F)cc5)n4)c3)nc2n(CC)c1=O.
What is the InChIKey of 3-ethyl-1-propyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione?
The InChIKey is QWEXAHRQNWDFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N8O3/c1-3-9-34-21(35)17-19(33(4-2)22(34)36)30-18(29-17)14-10-27-32(11-14)12-16-28-20(37-31-16)13-5-7-15(8-6-13)23(24,25)26/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,29,30).
What are the key properties of 3-ethyl-1-propyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione?
3-ethyl-1-propyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione has a molecular weight of 514.47 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-propyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione is sourced from PubChem (CID 22266732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).