3-(fluoromethyl)-1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione

C15H14F2N4O2 — CID 137306278

IUPAC3-(fluoromethyl)-1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESCc1ccc([C@H](C)n2nc(CF)c3c(=O)[nH]c(=O)[nH]c32)cc1F
InChIInChI=1S/C15H14F2N4O2/c1-7-3-4-9(5-10(7)17)8(2)21-13-12(11(6-16)20-21)14(22)19-15(23)18-13/h3-5,8H,6H2,1-2H3,(H2,18,19,22,23)/t8-/m0/s1
InChIKeyWNYRBUFEMZYUHF-QMMMGPOBSA-N
MW320.30 g/mol
LogP1.94
Rot. Bonds3

About 3-(fluoromethyl)-1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione

3-(fluoromethyl)-1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (PubChem CID 137306278) has the molecular formula C15H14F2N4O2 and a molecular weight of 320.30 g/mol. Its IUPAC name is 3-(fluoromethyl)-1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name3-(fluoromethyl)-1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
PubChem CID137306278
Molecular FormulaC15H14F2N4O2
Molecular Weight320.30 g/mol
Exact Mass320.11
IUPAC Name3-(fluoromethyl)-1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESCc1ccc([C@H](C)n2nc(CF)c3c(=O)[nH]c(=O)[nH]c32)cc1F
InChIInChI=1S/C15H14F2N4O2/c1-7-3-4-9(5-10(7)17)8(2)21-13-12(11(6-16)20-21)14(22)19-15(23)18-13/h3-5,8H,6H2,1-2H3,(H2,18,19,22,23)/t8-/m0/s1
InChIKeyWNYRBUFEMZYUHF-QMMMGPOBSA-N
XLogP1.94
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137276545
1-[1-(4-methylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137306305
3-(fluoromethyl)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106459
1-[cyclopropen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 162618613
1-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137276462
1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137276294
3-(phenylmethoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137276398
1-[1-(4-sulfanylphenyl)ethyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137316619
1-[(1S)-1-[4-(difluoromethyl)-2-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276292
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-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-2-methylpropyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137067180
1-[(1S)-1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-2-methylpropyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276501

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The IUPAC name of 3-(fluoromethyl)-1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (CID 137306278) is 3-(fluoromethyl)-1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 3-(fluoromethyl)-1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 3-(fluoromethyl)-1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is Cc1ccc([C@H](C)n2nc(CF)c3c(=O)[nH]c(=O)[nH]c32)cc1F.
What is the InChIKey of 3-(fluoromethyl)-1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The InChIKey is WNYRBUFEMZYUHF-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H14F2N4O2/c1-7-3-4-9(5-10(7)17)8(2)21-13-12(11(6-16)20-21)14(22)19-15(23)18-13/h3-5,8H,6H2,1-2H3,(H2,18,19,22,23)/t8-/m0/s1.
What are the key properties of 3-(fluoromethyl)-1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
3-(fluoromethyl)-1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione has a molecular weight of 320.30 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 137306278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).