6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one

C16H15F3N6O — CID 155883978

IUPAC6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc(C2=CNC3C(c4ccccc4)C(C(F)(F)F)NN3C2=O)n[nH]1
InChIInChI=1S/C16H15F3N6O/c1-8-21-13(23-22-8)10-7-20-14-11(9-5-3-2-4-6-9)12(16(17,18)19)24-25(14)15(10)26/h2-7,11-12,14,20,24H,1H3,(H,21,22,23)
InChIKeyITOUOOJLWVWUGC-UHFFFAOYSA-N
MW364.33 g/mol
LogP1.44
Rot. Bonds2

About 6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one

6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 155883978) has the molecular formula C16H15F3N6O and a molecular weight of 364.33 g/mol. Its IUPAC name is 6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID155883978
Molecular FormulaC16H15F3N6O
Molecular Weight364.33 g/mol
Exact Mass364.13
IUPAC Name6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc(C2=CNC3C(c4ccccc4)C(C(F)(F)F)NN3C2=O)n[nH]1
InChIInChI=1S/C16H15F3N6O/c1-8-21-13(23-22-8)10-7-20-14-11(9-5-3-2-4-6-9)12(16(17,18)19)24-25(14)15(10)26/h2-7,11-12,14,20,24H,1H3,(H,21,22,23)
InChIKeyITOUOOJLWVWUGC-UHFFFAOYSA-N
XLogP1.44
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one with MolForge

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Related Compounds

US10358435, Example 60
CID 146676795
US10358435, Example 61
CID 146676796
5-methyl-7-oxo-3-phenyl-N-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 155883845
(3S)-1-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 97263432
N-{(1R)-1-(2,4,5-trifluorobenzyl)-2-[8-(trifluoromethyl)bis[1,2,4]triazolo[1,5-c:4',3'-a]pyrimidin-3-yl]ethyl}acetamide
CID 86614853
(3R,4R)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412457
5-methyl-6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 138557449
5-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 138573077
5-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-1H-pyrimidin-6-one
CID 145156764
1-(tert-butyl)-N-(5-(4-fluorobenzyl)-1H-1,2,4-triazol-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 71700663
N-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-oxo-1H-pyridine-3-carboxamide
CID 72104244
N-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-1-methyl-6-oxopyridine-3-carboxamide
CID 75452546

Frequently Asked Questions

What is the IUPAC name of 6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 155883978) is 6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1nc(C2=CNC3C(c4ccccc4)C(C(F)(F)F)NN3C2=O)n[nH]1.
What is the InChIKey of 6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ITOUOOJLWVWUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N6O/c1-8-21-13(23-22-8)10-7-20-14-11(9-5-3-2-4-6-9)12(16(17,18)19)24-25(14)15(10)26/h2-7,11-12,14,20,24H,1H3,(H,21,22,23).
What are the key properties of 6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 364.33 g/mol, XLogP of 1.44, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155883978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).