1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione

C17H16F4N4O3 — CID 137067222

IUPAC1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESCC(C)C(c1ccc(C(F)(F)F)c(F)c1)n1nc(CO)c2c(=O)[nH]c(=O)[nH]c21
InChIInChI=1S/C17H16F4N4O3/c1-7(2)13(8-3-4-9(10(18)5-8)17(19,20)21)25-14-12(11(6-26)24-25)15(27)23-16(28)22-14/h3-5,7,13,26H,6H2,1-2H3,(H2,22,23,27,28)
InChIKeyQZMNUYJASUFQLP-UHFFFAOYSA-N
MW400.33 g/mol
LogP2.31
Rot. Bonds4

About 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione

1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (PubChem CID 137067222) has the molecular formula C17H16F4N4O3 and a molecular weight of 400.33 g/mol. Its IUPAC name is 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
PubChem CID137067222
Molecular FormulaC17H16F4N4O3
Molecular Weight400.33 g/mol
Exact Mass400.12
IUPAC Name1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESCC(C)C(c1ccc(C(F)(F)F)c(F)c1)n1nc(CO)c2c(=O)[nH]c(=O)[nH]c21
InChIInChI=1S/C17H16F4N4O3/c1-7(2)13(8-3-4-9(10(18)5-8)17(19,20)21)25-14-12(11(6-26)24-25)15(27)23-16(28)22-14/h3-5,7,13,26H,6H2,1-2H3,(H2,22,23,27,28)
InChIKeyQZMNUYJASUFQLP-UHFFFAOYSA-N
XLogP2.31
TPSA103.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-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-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The IUPAC name of 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (CID 137067222) is 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is CC(C)C(c1ccc(C(F)(F)F)c(F)c1)n1nc(CO)c2c(=O)[nH]c(=O)[nH]c21.
What is the InChIKey of 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The InChIKey is QZMNUYJASUFQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N4O3/c1-7(2)13(8-3-4-9(10(18)5-8)17(19,20)21)25-14-12(11(6-26)24-25)15(27)23-16(28)22-14/h3-5,7,13,26H,6H2,1-2H3,(H2,22,23,27,28).
What are the key properties of 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione has a molecular weight of 400.33 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 137067222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).