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

C17H17F3N4O3 — CID 137067312

IUPAC3-(hydroxymethyl)-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESCC(C)C(c1ccc(C(F)(F)F)cc1)n1nc(CO)c2c(=O)[nH]c(=O)[nH]c21
InChIInChI=1S/C17H17F3N4O3/c1-8(2)13(9-3-5-10(6-4-9)17(18,19)20)24-14-12(11(7-25)23-24)15(26)22-16(27)21-14/h3-6,8,13,25H,7H2,1-2H3,(H2,21,22,26,27)
InChIKeyHEGLSYFTFHEUSQ-UHFFFAOYSA-N
MW382.34 g/mol
LogP2.17
Rot. Bonds4

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

3-(hydroxymethyl)-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (PubChem CID 137067312) has the molecular formula C17H17F3N4O3 and a molecular weight of 382.34 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name3-(hydroxymethyl)-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
PubChem CID137067312
Molecular FormulaC17H17F3N4O3
Molecular Weight382.34 g/mol
Exact Mass382.13
IUPAC Name3-(hydroxymethyl)-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESCC(C)C(c1ccc(C(F)(F)F)cc1)n1nc(CO)c2c(=O)[nH]c(=O)[nH]c21
InChIInChI=1S/C17H17F3N4O3/c1-8(2)13(9-3-5-10(6-4-9)17(18,19)20)24-14-12(11(7-25)23-24)15(26)22-16(27)21-14/h3-6,8,13,25H,7H2,1-2H3,(H2,21,22,26,27)
InChIKeyHEGLSYFTFHEUSQ-UHFFFAOYSA-N
XLogP2.17
TPSA103.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137067222
3-(hydroxymethyl)-1-[(R)-(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137067310
3-(hydroxymethyl)-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 140875027
1-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137276462
3-propyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 145200338
1-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137276418
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
1-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137276321
1-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137276545
3-(phenylmethoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137276398
1-[1-(4-tert-butylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137067149
1-[cyclopropen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 162618613

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The IUPAC name of 3-(hydroxymethyl)-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (CID 137067312) is 3-(hydroxymethyl)-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 3-(hydroxymethyl)-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 3-(hydroxymethyl)-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is CC(C)C(c1ccc(C(F)(F)F)cc1)n1nc(CO)c2c(=O)[nH]c(=O)[nH]c21.
What is the InChIKey of 3-(hydroxymethyl)-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The InChIKey is HEGLSYFTFHEUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O3/c1-8(2)13(9-3-5-10(6-4-9)17(18,19)20)24-14-12(11(7-25)23-24)15(26)22-16(27)21-14/h3-6,8,13,25H,7H2,1-2H3,(H2,21,22,26,27).
What are the key properties of 3-(hydroxymethyl)-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
3-(hydroxymethyl)-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione has a molecular weight of 382.34 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 137067312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).