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

C23H23F3N6O3 — CID 56598776

IUPAC7-acetyl-3-ethyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(C)=O)n(CC)c1=O
InChIInChI=1S/C23H23F3N6O3/c1-4-9-31-21(34)18-20(30(5-2)22(31)35)28-19(32(18)14(3)33)16-11-27-29(13-16)12-15-7-6-8-17(10-15)23(24,25)26/h6-8,10-11,13H,4-5,9,12H2,1-3H3
InChIKeyYZCIEXWBGAFVDU-UHFFFAOYSA-N
MW488.47 g/mol
LogP3.38
Rot. Bonds6

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

7-acetyl-3-ethyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-2,6-dione (PubChem CID 56598776) has the molecular formula C23H23F3N6O3 and a molecular weight of 488.47 g/mol. Its IUPAC name is 7-acetyl-3-ethyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-2,6-dione.

Molecular Properties

Compound Name7-acetyl-3-ethyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-2,6-dione
PubChem CID56598776
Molecular FormulaC23H23F3N6O3
Molecular Weight488.47 g/mol
Exact Mass488.18
IUPAC Name7-acetyl-3-ethyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(C)=O)n(CC)c1=O
InChIInChI=1S/C23H23F3N6O3/c1-4-9-31-21(34)18-20(30(5-2)22(31)35)28-19(32(18)14(3)33)16-11-27-29(13-16)12-15-7-6-8-17(10-15)23(24,25)26/h6-8,10-11,13H,4-5,9,12H2,1-3H3
InChIKeyYZCIEXWBGAFVDU-UHFFFAOYSA-N
XLogP3.38
TPSA96.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-3-ethyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-2,6-dione?
The IUPAC name of 7-acetyl-3-ethyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-2,6-dione (CID 56598776) is 7-acetyl-3-ethyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-2,6-dione.
What is the SMILES notation for 7-acetyl-3-ethyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-2,6-dione?
The canonical SMILES for 7-acetyl-3-ethyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-2,6-dione is CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(C)=O)n(CC)c1=O.
What is the InChIKey of 7-acetyl-3-ethyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-2,6-dione?
The InChIKey is YZCIEXWBGAFVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O3/c1-4-9-31-21(34)18-20(30(5-2)22(31)35)28-19(32(18)14(3)33)16-11-27-29(13-16)12-15-7-6-8-17(10-15)23(24,25)26/h6-8,10-11,13H,4-5,9,12H2,1-3H3.
What are the key properties of 7-acetyl-3-ethyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-2,6-dione?
7-acetyl-3-ethyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-2,6-dione has a molecular weight of 488.47 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-3-ethyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-2,6-dione is sourced from PubChem (CID 56598776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).