3-(3,3,3-trifluoroprop-1-ynyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

C8H3F3N4O — CID 175137446

IUPAC3-(3,3,3-trifluoroprop-1-ynyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2n[nH]c(C#CC(F)(F)F)c12
InChIInChI=1S/C8H3F3N4O/c9-8(10,11)2-1-4-5-6(15-14-4)12-3-13-7(5)16/h3H,(H2,12,13,14,15,16)
InChIKeyNSNMKFNPMIDJKZ-UHFFFAOYSA-N
MW228.13 g/mol
LogP0.56
Rot. Bonds

About 3-(3,3,3-trifluoroprop-1-ynyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

3-(3,3,3-trifluoroprop-1-ynyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 175137446) has the molecular formula C8H3F3N4O and a molecular weight of 228.13 g/mol. Its IUPAC name is 3-(3,3,3-trifluoroprop-1-ynyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3,3,3-trifluoroprop-1-ynyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
PubChem CID175137446
Molecular FormulaC8H3F3N4O
Molecular Weight228.13 g/mol
Exact Mass228.03
IUPAC Name3-(3,3,3-trifluoroprop-1-ynyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2n[nH]c(C#CC(F)(F)F)c12
InChIInChI=1S/C8H3F3N4O/c9-8(10,11)2-1-4-5-6(15-14-4)12-3-13-7(5)16/h3H,(H2,12,13,14,15,16)
InChIKeyNSNMKFNPMIDJKZ-UHFFFAOYSA-N
XLogP0.56
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.13
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3,3-trifluoroprop-1-ynyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-(3,3,3-trifluoroprop-1-ynyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 175137446) is 3-(3,3,3-trifluoroprop-1-ynyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-(3,3,3-trifluoroprop-1-ynyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-(3,3,3-trifluoroprop-1-ynyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is O=c1[nH]cnc2n[nH]c(C#CC(F)(F)F)c12.
What is the InChIKey of 3-(3,3,3-trifluoroprop-1-ynyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is NSNMKFNPMIDJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F3N4O/c9-8(10,11)2-1-4-5-6(15-14-4)12-3-13-7(5)16/h3H,(H2,12,13,14,15,16).
What are the key properties of 3-(3,3,3-trifluoroprop-1-ynyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
3-(3,3,3-trifluoroprop-1-ynyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 228.13 g/mol, XLogP of 0.56, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,3-trifluoroprop-1-ynyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 175137446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).