5-[[benzyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

C17H17F3N4O2 — CID 166206759

IUPAC5-[[benzyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CN(Cc2ccccc2)CC(O)C(F)(F)F)nc2cc[nH]n12
InChIInChI=1S/C17H17F3N4O2/c18-17(19,20)14(25)11-23(9-12-4-2-1-3-5-12)10-13-8-16(26)24-15(22-13)6-7-21-24/h1-8,14,21,25H,9-11H2
InChIKeyIREDPFJXZNXADA-UHFFFAOYSA-N
MW366.34 g/mol
LogP1.95
Rot. Bonds6

About 5-[[benzyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-[[benzyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 166206759) has the molecular formula C17H17F3N4O2 and a molecular weight of 366.34 g/mol. Its IUPAC name is 5-[[benzyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[benzyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID166206759
Molecular FormulaC17H17F3N4O2
Molecular Weight366.34 g/mol
Exact Mass366.13
IUPAC Name5-[[benzyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CN(Cc2ccccc2)CC(O)C(F)(F)F)nc2cc[nH]n12
InChIInChI=1S/C17H17F3N4O2/c18-17(19,20)14(25)11-23(9-12-4-2-1-3-5-12)10-13-8-16(26)24-15(22-13)6-7-21-24/h1-8,14,21,25H,9-11H2
InChIKeyIREDPFJXZNXADA-UHFFFAOYSA-N
XLogP1.95
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[benzyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[benzyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 166206759) is 5-[[benzyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[benzyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[benzyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(CN(Cc2ccccc2)CC(O)C(F)(F)F)nc2cc[nH]n12.
What is the InChIKey of 5-[[benzyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is IREDPFJXZNXADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2/c18-17(19,20)14(25)11-23(9-12-4-2-1-3-5-12)10-13-8-16(26)24-15(22-13)6-7-21-24/h1-8,14,21,25H,9-11H2.
What are the key properties of 5-[[benzyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[[benzyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 366.34 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[benzyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 166206759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).