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

C20H19F3N6O2 — CID 11690561

IUPAC1,3-diethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione
SMILESCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC)c1=O
InChIInChI=1S/C20H19F3N6O2/c1-3-28-17-15(18(30)29(4-2)19(28)31)25-16(26-17)13-9-24-27(11-13)10-12-6-5-7-14(8-12)20(21,22)23/h5-9,11H,3-4,10H2,1-2H3,(H,25,26)
InChIKeyPJJLCMDBCYNWAQ-UHFFFAOYSA-N
MW432.41 g/mol
LogP2.86
Rot. Bonds5

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

1,3-diethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione (PubChem CID 11690561) has the molecular formula C20H19F3N6O2 and a molecular weight of 432.41 g/mol. Its IUPAC name is 1,3-diethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-diethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione
PubChem CID11690561
Molecular FormulaC20H19F3N6O2
Molecular Weight432.41 g/mol
Exact Mass432.15
IUPAC Name1,3-diethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione
SMILESCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC)c1=O
InChIInChI=1S/C20H19F3N6O2/c1-3-28-17-15(18(30)29(4-2)19(28)31)25-16(26-17)13-9-24-27(11-13)10-12-6-5-7-14(8-12)20(21,22)23/h5-9,11H,3-4,10H2,1-2H3,(H,25,26)
InChIKeyPJJLCMDBCYNWAQ-UHFFFAOYSA-N
XLogP2.86
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione?
The IUPAC name of 1,3-diethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione (CID 11690561) is 1,3-diethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-diethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione?
The canonical SMILES for 1,3-diethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione is CCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC)c1=O.
What is the InChIKey of 1,3-diethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione?
The InChIKey is PJJLCMDBCYNWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O2/c1-3-28-17-15(18(30)29(4-2)19(28)31)25-16(26-17)13-9-24-27(11-13)10-12-6-5-7-14(8-12)20(21,22)23/h5-9,11H,3-4,10H2,1-2H3,(H,25,26).
What are the key properties of 1,3-diethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione?
1,3-diethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione has a molecular weight of 432.41 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione is sourced from PubChem (CID 11690561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).