1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione

C17H13F5N4O2 — CID 137067212

IUPAC1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESO=c1[nH]c(=O)c2c(CF)nn([C@H](c3ccc(C(F)(F)F)c(F)c3)C3CC3)c2[nH]1
InChIInChI=1S/C17H13F5N4O2/c18-6-11-12-14(23-16(28)24-15(12)27)26(25-11)13(7-1-2-7)8-3-4-9(10(19)5-8)17(20,21)22/h3-5,7,13H,1-2,6H2,(H2,23,24,27,28)/t13-/m0/s1
InChIKeyCPJVMGPNQVTKDB-ZDUSSCGKSA-N
MW400.31 g/mol
LogP3.04
Rot. Bonds4

About 1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione

1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (PubChem CID 137067212) has the molecular formula C17H13F5N4O2 and a molecular weight of 400.31 g/mol. Its IUPAC name is 1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
PubChem CID137067212
Molecular FormulaC17H13F5N4O2
Molecular Weight400.31 g/mol
Exact Mass400.10
IUPAC Name1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESO=c1[nH]c(=O)c2c(CF)nn([C@H](c3ccc(C(F)(F)F)c(F)c3)C3CC3)c2[nH]1
InChIInChI=1S/C17H13F5N4O2/c18-6-11-12-14(23-16(28)24-15(12)27)26(25-11)13(7-1-2-7)8-3-4-9(10(19)5-8)17(20,21)22/h3-5,7,13H,1-2,6H2,(H2,23,24,27,28)/t13-/m0/s1
InChIKeyCPJVMGPNQVTKDB-ZDUSSCGKSA-N
XLogP3.04
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
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
1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276515
1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137276387
3-(fluoromethyl)-1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137306278
1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-(difluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137067277
1-[cyclopropen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 162618613
3-(fluoromethyl)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106459
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)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137276545
1-[cyclopropyl-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]methyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;ethane
CID 145195205

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The IUPAC name of 1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (CID 137067212) is 1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is O=c1[nH]c(=O)c2c(CF)nn([C@H](c3ccc(C(F)(F)F)c(F)c3)C3CC3)c2[nH]1.
What is the InChIKey of 1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The InChIKey is CPJVMGPNQVTKDB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H13F5N4O2/c18-6-11-12-14(23-16(28)24-15(12)27)26(25-11)13(7-1-2-7)8-3-4-9(10(19)5-8)17(20,21)22/h3-5,7,13H,1-2,6H2,(H2,23,24,27,28)/t13-/m0/s1.
What are the key properties of 1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione has a molecular weight of 400.31 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 137067212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).