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

C22H22F4N6O2 — CID 11698623

IUPAC8-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccc(F)c(C(F)(F)F)c4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C22H22F4N6O2/c1-3-7-31-19-17(20(33)32(8-4-2)21(31)34)28-18(29-19)14-10-27-30(12-14)11-13-5-6-16(23)15(9-13)22(24,25)26/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H,28,29)
InChIKeyFQUPUVUGLWOMHL-UHFFFAOYSA-N
MW478.45 g/mol
LogP3.78
Rot. Bonds7

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

8-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 11698623) has the molecular formula C22H22F4N6O2 and a molecular weight of 478.45 g/mol. Its IUPAC name is 8-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID11698623
Molecular FormulaC22H22F4N6O2
Molecular Weight478.45 g/mol
Exact Mass478.17
IUPAC Name8-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccc(F)c(C(F)(F)F)c4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C22H22F4N6O2/c1-3-7-31-19-17(20(33)32(8-4-2)21(31)34)28-18(29-19)14-10-27-30(12-14)11-13-5-6-16(23)15(9-13)22(24,25)26/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H,28,29)
InChIKeyFQUPUVUGLWOMHL-UHFFFAOYSA-N
XLogP3.78
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (CID 11698623) is 8-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccc(F)c(C(F)(F)F)c4)c3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is FQUPUVUGLWOMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N6O2/c1-3-7-31-19-17(20(33)32(8-4-2)21(31)34)28-18(29-19)14-10-27-30(12-14)11-13-5-6-16(23)15(9-13)22(24,25)26/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H,28,29).
What are the key properties of 8-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 478.45 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 11698623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).