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

C24H23F3N8O3 — CID 10029879

IUPAC1,3-dipropyl-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(CCC)c1=O
InChIInChI=1S/C24H23F3N8O3/c1-3-9-34-20-18(22(36)35(10-4-2)23(34)37)30-19(31-20)15-11-28-33(12-15)13-17-29-21(38-32-17)14-5-7-16(8-6-14)24(25,26)27/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,30,31)
InChIKeyMCFKNUKIBRIAQU-UHFFFAOYSA-N
MW528.50 g/mol
LogP3.69
Rot. Bonds8

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

1,3-dipropyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione (PubChem CID 10029879) has the molecular formula C24H23F3N8O3 and a molecular weight of 528.50 g/mol. Its IUPAC name is 1,3-dipropyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dipropyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione
PubChem CID10029879
Molecular FormulaC24H23F3N8O3
Molecular Weight528.50 g/mol
Exact Mass528.18
IUPAC Name1,3-dipropyl-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(CCC)c1=O
InChIInChI=1S/C24H23F3N8O3/c1-3-9-34-20-18(22(36)35(10-4-2)23(34)37)30-19(31-20)15-11-28-33(12-15)13-17-29-21(38-32-17)14-5-7-16(8-6-14)24(25,26)27/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,30,31)
InChIKeyMCFKNUKIBRIAQU-UHFFFAOYSA-N
XLogP3.69
TPSA129.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1,3-dipropyl-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 1,3-dipropyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione (CID 10029879) is 1,3-dipropyl-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 1,3-dipropyl-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 1,3-dipropyl-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(CCC)c1=O.
What is the InChIKey of 1,3-dipropyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione?
The InChIKey is MCFKNUKIBRIAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N8O3/c1-3-9-34-20-18(22(36)35(10-4-2)23(34)37)30-19(31-20)15-11-28-33(12-15)13-17-29-21(38-32-17)14-5-7-16(8-6-14)24(25,26)27/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,30,31).
What are the key properties of 1,3-dipropyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione?
1,3-dipropyl-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 528.50 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dipropyl-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 10029879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).