3-(hydroxymethyl)-1-[(1R)-3,3,3-trifluoro-1-(4-methylphenyl)propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione;3-(hydroxymethyl)-1-[(1S)-3,3,3-trifluoro-1-(4-methylphenyl)propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione

C32H30F6N8O6 — CID 162220410

IUPAC3-(hydroxymethyl)-1-[(1R)-3,3,3-trifluoro-1-(4-methylphenyl)propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione;3-(hydroxymethyl)-1-[(1S)-3,3,3-trifluoro-1-(4-methylphenyl)propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESCc1ccc([C@@H](CC(F)(F)F)n2nc(CO)c3c(=O)[nH]c(=O)[nH]c32)cc1.Cc1ccc([C@H](CC(F)(F)F)n2nc(CO)c3c(=O)[nH]c(=O)[nH]c32)cc1
InChIInChI=1S/2C16H15F3N4O3/c2*1-8-2-4-9(5-3-8)11(6-16(17,18)19)23-13-12(10(7-24)22-23)14(25)21-15(26)20-13/h2*2-5,11,24H,6-7H2,1H3,(H2,20,21,25,26)/t2*11-/m10/s1
InChIKeyZUARPBNWOXMEMA-FGYXOPSTSA-N
MW736.63 g/mol
LogP3.51
Rot. Bonds8

About 3-(hydroxymethyl)-1-[(1R)-3,3,3-trifluoro-1-(4-methylphenyl)propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione;3-(hydroxymethyl)-1-[(1S)-3,3,3-trifluoro-1-(4-methylphenyl)propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione

3-(hydroxymethyl)-1-[(1R)-3,3,3-trifluoro-1-(4-methylphenyl)propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione;3-(hydroxymethyl)-1-[(1S)-3,3,3-trifluoro-1-(4-methylphenyl)propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (PubChem CID 162220410) has the molecular formula C32H30F6N8O6 and a molecular weight of 736.63 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1-[(1R)-3,3,3-trifluoro-1-(4-methylphenyl)propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione;3-(hydroxymethyl)-1-[(1S)-3,3,3-trifluoro-1-(4-methylphenyl)propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name3-(hydroxymethyl)-1-[(1R)-3,3,3-trifluoro-1-(4-methylphenyl)propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione;3-(hydroxymethyl)-1-[(1S)-3,3,3-trifluoro-1-(4-methylphenyl)propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
PubChem CID162220410
Molecular FormulaC32H30F6N8O6
Molecular Weight736.63 g/mol
Exact Mass736.22
IUPAC Name3-(hydroxymethyl)-1-[(1R)-3,3,3-trifluoro-1-(4-methylphenyl)propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione;3-(hydroxymethyl)-1-[(1S)-3,3,3-trifluoro-1-(4-methylphenyl)propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESCc1ccc([C@@H](CC(F)(F)F)n2nc(CO)c3c(=O)[nH]c(=O)[nH]c32)cc1.Cc1ccc([C@H](CC(F)(F)F)n2nc(CO)c3c(=O)[nH]c(=O)[nH]c32)cc1
InChIInChI=1S/2C16H15F3N4O3/c2*1-8-2-4-9(5-3-8)11(6-16(17,18)19)23-13-12(10(7-24)22-23)14(25)21-15(26)20-13/h2*2-5,11,24H,6-7H2,1H3,(H2,20,21,25,26)/t2*11-/m10/s1
InChIKeyZUARPBNWOXMEMA-FGYXOPSTSA-N
XLogP3.51
TPSA207.54 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.63
LogP ≤ 53.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 3-(hydroxymethyl)-1-[(1R)-3,3,3-trifluoro-1-(4-methylphenyl)propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione;3-(hydroxymethyl)-1-[(1S)-3,3,3-trifluoro-1-(4-methylphenyl)propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1-[(1R)-3,3,3-trifluoro-1-(4-methylphenyl)propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione;3-(hydroxymethyl)-1-[(1S)-3,3,3-trifluoro-1-(4-methylphenyl)propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The IUPAC name of 3-(hydroxymethyl)-1-[(1R)-3,3,3-trifluoro-1-(4-methylphenyl)propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione;3-(hydroxymethyl)-1-[(1S)-3,3,3-trifluoro-1-(4-methylphenyl)propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (CID 162220410) is 3-(hydroxymethyl)-1-[(1R)-3,3,3-trifluoro-1-(4-methylphenyl)propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione;3-(hydroxymethyl)-1-[(1S)-3,3,3-trifluoro-1-(4-methylphenyl)propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 3-(hydroxymethyl)-1-[(1R)-3,3,3-trifluoro-1-(4-methylphenyl)propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione;3-(hydroxymethyl)-1-[(1S)-3,3,3-trifluoro-1-(4-methylphenyl)propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 3-(hydroxymethyl)-1-[(1R)-3,3,3-trifluoro-1-(4-methylphenyl)propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione;3-(hydroxymethyl)-1-[(1S)-3,3,3-trifluoro-1-(4-methylphenyl)propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is Cc1ccc([C@@H](CC(F)(F)F)n2nc(CO)c3c(=O)[nH]c(=O)[nH]c32)cc1.Cc1ccc([C@H](CC(F)(F)F)n2nc(CO)c3c(=O)[nH]c(=O)[nH]c32)cc1.
What is the InChIKey of 3-(hydroxymethyl)-1-[(1R)-3,3,3-trifluoro-1-(4-methylphenyl)propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione;3-(hydroxymethyl)-1-[(1S)-3,3,3-trifluoro-1-(4-methylphenyl)propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The InChIKey is ZUARPBNWOXMEMA-FGYXOPSTSA-N. The full InChI is InChI=1S/2C16H15F3N4O3/c2*1-8-2-4-9(5-3-8)11(6-16(17,18)19)23-13-12(10(7-24)22-23)14(25)21-15(26)20-13/h2*2-5,11,24H,6-7H2,1H3,(H2,20,21,25,26)/t2*11-/m10/s1.
What are the key properties of 3-(hydroxymethyl)-1-[(1R)-3,3,3-trifluoro-1-(4-methylphenyl)propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione;3-(hydroxymethyl)-1-[(1S)-3,3,3-trifluoro-1-(4-methylphenyl)propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
3-(hydroxymethyl)-1-[(1R)-3,3,3-trifluoro-1-(4-methylphenyl)propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione;3-(hydroxymethyl)-1-[(1S)-3,3,3-trifluoro-1-(4-methylphenyl)propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione has a molecular weight of 736.63 g/mol, XLogP of 3.51, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1-[(1R)-3,3,3-trifluoro-1-(4-methylphenyl)propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione;3-(hydroxymethyl)-1-[(1S)-3,3,3-trifluoro-1-(4-methylphenyl)propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 162220410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).