1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(phenylmethoxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione

C24H23F3N4O3 — CID 137276140

IUPAC1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(phenylmethoxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESCC(C)C(c1ccc(C(F)(F)F)cc1)n1nc(COCc2ccccc2)c2c(=O)[nH]c(=O)[nH]c21
InChIInChI=1S/C24H23F3N4O3/c1-14(2)20(16-8-10-17(11-9-16)24(25,26)27)31-21-19(22(32)29-23(33)28-21)18(30-31)13-34-12-15-6-4-3-5-7-15/h3-11,14,20H,12-13H2,1-2H3,(H2,28,29,32,33)
InChIKeyQUZXLTNNYMICOO-UHFFFAOYSA-N
MW472.47 g/mol
LogP4.39
Rot. Bonds7

About 1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(phenylmethoxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione

1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(phenylmethoxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (PubChem CID 137276140) has the molecular formula C24H23F3N4O3 and a molecular weight of 472.47 g/mol. Its IUPAC name is 1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(phenylmethoxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(phenylmethoxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
PubChem CID137276140
Molecular FormulaC24H23F3N4O3
Molecular Weight472.47 g/mol
Exact Mass472.17
IUPAC Name1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(phenylmethoxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESCC(C)C(c1ccc(C(F)(F)F)cc1)n1nc(COCc2ccccc2)c2c(=O)[nH]c(=O)[nH]c21
InChIInChI=1S/C24H23F3N4O3/c1-14(2)20(16-8-10-17(11-9-16)24(25,26)27)31-21-19(22(32)29-23(33)28-21)18(30-31)13-34-12-15-6-4-3-5-7-15/h3-11,14,20H,12-13H2,1-2H3,(H2,28,29,32,33)
InChIKeyQUZXLTNNYMICOO-UHFFFAOYSA-N
XLogP4.39
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(hydroxymethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
CID 135567411
US10174037, Example 42
CID 124109025
N-(3,4-difluorophenyl)-5-hydroxy-2-(methoxymethyl)-3-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135658690
5-hydroxy-2-(methoxymethyl)-3-phenyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135658839
methyl 2-[(6S)-2-(methoxymethyl)-5-oxo-3-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl]acetate
CID 136807889
5-Amino-1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide
CID 124109016
5-Acetamido-3-(hydroxymethyl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide
CID 124109112
5-Amino-3-(phenylmethoxymethyl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide
CID 124109213
5-Amino-3-(2-phenylmethoxyethyl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide
CID 124109470
5-Acetamido-3-(phenylmethoxymethyl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide
CID 124109521
5-Amino-1-[(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide
CID 124111659
5-Amino-3-(butoxymethyl)-1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 124116020

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(phenylmethoxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The IUPAC name of 1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(phenylmethoxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (CID 137276140) is 1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(phenylmethoxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(phenylmethoxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(phenylmethoxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is CC(C)C(c1ccc(C(F)(F)F)cc1)n1nc(COCc2ccccc2)c2c(=O)[nH]c(=O)[nH]c21.
What is the InChIKey of 1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(phenylmethoxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The InChIKey is QUZXLTNNYMICOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O3/c1-14(2)20(16-8-10-17(11-9-16)24(25,26)27)31-21-19(22(32)29-23(33)28-21)18(30-31)13-34-12-15-6-4-3-5-7-15/h3-11,14,20H,12-13H2,1-2H3,(H2,28,29,32,33).
What are the key properties of 1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(phenylmethoxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(phenylmethoxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione has a molecular weight of 472.47 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(phenylmethoxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 137276140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).