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

C21H21F3N6O2 — CID 11510603

IUPAC8-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(-c4ccccc4)c3C(F)(F)F)nc2n(CCC)c1=O
InChIInChI=1S/C21H21F3N6O2/c1-3-10-28-18-15(19(31)29(11-4-2)20(28)32)26-17(27-18)14-12-25-30(16(14)21(22,23)24)13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,26,27)
InChIKeyYKZVIXPNAYQEFB-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.58
Rot. Bonds6

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

8-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 11510603) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 8-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID11510603
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name8-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(-c4ccccc4)c3C(F)(F)F)nc2n(CCC)c1=O
InChIInChI=1S/C21H21F3N6O2/c1-3-10-28-18-15(19(31)29(11-4-2)20(28)32)26-17(27-18)14-12-25-30(16(14)21(22,23)24)13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,26,27)
InChIKeyYKZVIXPNAYQEFB-UHFFFAOYSA-N
XLogP3.58
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-(1-phenyl-5-propylpyrazol-4-yl)-1,3-dipropyl-7H-purine-2,6-dione
CID 11495464
ethyl 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1H-pyrazol-5-yl]-2-phenylacetate
CID 67221405
8-[1-[(1-methylpyrrolidin-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;trifluoromethylbenzene
CID 143868257
1,3-dipropyl-8-thiophen-2-yl-7H-purine-2,6-dione
CID 14795484
8-(4-iodophenyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 11123022
8-(2-amino-5-chlorophenyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 10904528
8-[6-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 87867869
8-benzyl-3-(2-phenylethyl)-1-propyl-7H-purine-2,6-dione
CID 18449569
3-benzyl-8-(hydroxymethyl)-1-propyl-7H-purine-2,6-dione
CID 11438408
N-(2-chlorophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1H-pyrazol-5-yl]acetamide
CID 67221627
2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetic acid
CID 22266786
8-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 57429649

Frequently Asked Questions

What is the IUPAC name of 8-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (CID 11510603) is 8-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(-c4ccccc4)c3C(F)(F)F)nc2n(CCC)c1=O.
What is the InChIKey of 8-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is YKZVIXPNAYQEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c1-3-10-28-18-15(19(31)29(11-4-2)20(28)32)26-17(27-18)14-12-25-30(16(14)21(22,23)24)13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,26,27).
What are the key properties of 8-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 446.43 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 11510603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).