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

C18H15F3N6O2 — CID 11774068

IUPAC1-ethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione
SMILESCCn1c(=O)[nH]c2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2c1=O
InChIInChI=1S/C18H15F3N6O2/c1-2-27-16(28)13-15(25-17(27)29)24-14(23-13)11-7-22-26(9-11)8-10-4-3-5-12(6-10)18(19,20)21/h3-7,9H,2,8H2,1H3,(H,23,24)(H,25,29)
InChIKeyOFXKKKKJJGJUBD-UHFFFAOYSA-N
MW404.35 g/mol
LogP2.36
Rot. Bonds4

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

1-ethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione (PubChem CID 11774068) has the molecular formula C18H15F3N6O2 and a molecular weight of 404.35 g/mol. Its IUPAC name is 1-ethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1-ethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione
PubChem CID11774068
Molecular FormulaC18H15F3N6O2
Molecular Weight404.35 g/mol
Exact Mass404.12
IUPAC Name1-ethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione
SMILESCCn1c(=O)[nH]c2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2c1=O
InChIInChI=1S/C18H15F3N6O2/c1-2-27-16(28)13-15(25-17(27)29)24-14(23-13)11-7-22-26(9-11)8-10-4-3-5-12(6-10)18(19,20)21/h3-7,9H,2,8H2,1H3,(H,23,24)(H,25,29)
InChIKeyOFXKKKKJJGJUBD-UHFFFAOYSA-N
XLogP2.36
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-ethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione?
The IUPAC name of 1-ethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione (CID 11774068) is 1-ethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 1-ethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 1-ethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione is CCn1c(=O)[nH]c2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2c1=O.
What is the InChIKey of 1-ethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione?
The InChIKey is OFXKKKKJJGJUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6O2/c1-2-27-16(28)13-15(25-17(27)29)24-14(23-13)11-7-22-26(9-11)8-10-4-3-5-12(6-10)18(19,20)21/h3-7,9H,2,8H2,1H3,(H,23,24)(H,25,29).
What are the key properties of 1-ethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione?
1-ethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione has a molecular weight of 404.35 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 11774068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).