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

C25H24F3N7O3 — CID 11466670

IUPAC1,3-dipropyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(-c5ccc(C(F)(F)F)cc5)on4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C25H24F3N7O3/c1-3-9-34-22-20(23(36)35(10-4-2)24(34)37)30-21(31-22)16-12-29-33(13-16)14-18-11-19(38-32-18)15-5-7-17(8-6-15)25(26,27)28/h5-8,11-13H,3-4,9-10,14H2,1-2H3,(H,30,31)
InChIKeyYTNFLFXQFWBCKN-UHFFFAOYSA-N
MW527.51 g/mol
LogP4.29
Rot. Bonds8

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

1,3-dipropyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione (PubChem CID 11466670) has the molecular formula C25H24F3N7O3 and a molecular weight of 527.51 g/mol. Its IUPAC name is 1,3-dipropyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-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-oxazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione
PubChem CID11466670
Molecular FormulaC25H24F3N7O3
Molecular Weight527.51 g/mol
Exact Mass527.19
IUPAC Name1,3-dipropyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(-c5ccc(C(F)(F)F)cc5)on4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C25H24F3N7O3/c1-3-9-34-22-20(23(36)35(10-4-2)24(34)37)30-21(31-22)16-12-29-33(13-16)14-18-11-19(38-32-18)15-5-7-17(8-6-15)25(26,27)28/h5-8,11-13H,3-4,9-10,14H2,1-2H3,(H,30,31)
InChIKeyYTNFLFXQFWBCKN-UHFFFAOYSA-N
XLogP4.29
TPSA116.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.51
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,3-dipropyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-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-oxazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione (CID 11466670) is 1,3-dipropyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-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-oxazol-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-oxazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(-c5ccc(C(F)(F)F)cc5)on4)c3)nc2n(CCC)c1=O.
What is the InChIKey of 1,3-dipropyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione?
The InChIKey is YTNFLFXQFWBCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O3/c1-3-9-34-22-20(23(36)35(10-4-2)24(34)37)30-21(31-22)16-12-29-33(13-16)14-18-11-19(38-32-18)15-5-7-17(8-6-15)25(26,27)28/h5-8,11-13H,3-4,9-10,14H2,1-2H3,(H,30,31).
What are the key properties of 1,3-dipropyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione?
1,3-dipropyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione has a molecular weight of 527.51 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dipropyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione is sourced from PubChem (CID 11466670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).