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

C17H13F3N6O — CID 138557449

IUPAC5-methyl-6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc(-c2c(C)nc3c(-c4ccccc4)c(C(F)(F)F)[nH]n3c2=O)n[nH]1
InChIInChI=1S/C17H13F3N6O/c1-8-11(14-22-9(2)23-24-14)16(27)26-15(21-8)12(10-6-4-3-5-7-10)13(25-26)17(18,19)20/h3-7,25H,1-2H3,(H,22,23,24)
InChIKeySPLOGHQWCWVIBX-UHFFFAOYSA-N
MW374.33 g/mol
LogP3.11
Rot. Bonds2

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

5-methyl-6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 138557449) has the molecular formula C17H13F3N6O and a molecular weight of 374.33 g/mol. Its IUPAC name is 5-methyl-6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID138557449
Molecular FormulaC17H13F3N6O
Molecular Weight374.33 g/mol
Exact Mass374.11
IUPAC Name5-methyl-6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc(-c2c(C)nc3c(-c4ccccc4)c(C(F)(F)F)[nH]n3c2=O)n[nH]1
InChIInChI=1S/C17H13F3N6O/c1-8-11(14-22-9(2)23-24-14)16(27)26-15(21-8)12(10-6-4-3-5-7-10)13(25-26)17(18,19)20/h3-7,25H,1-2H3,(H,22,23,24)
InChIKeySPLOGHQWCWVIBX-UHFFFAOYSA-N
XLogP3.11
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.33
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
5-Methyl-2-({3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
CID 39817789
N-[5-(2,6-difluorophenyl)-1H-1,2,4-triazol-3-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 71864224
4-[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 137029230
4-[5-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 137029282
2-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-1H-pyrimidin-6-one
CID 137029295
4-[5-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 137281611
5-methyl-7-oxo-3-phenyl-N-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 138557622
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
6-[5-[(E)-1-methoxybut-1-en-3-ynyl]-1-methyl-1,2,4-triazol-3-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 138573165
5-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-1H-pyrimidin-6-one
CID 145156764
4-[5-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 145156777

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 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) is 5-methyl-6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-methyl-6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1nc(-c2c(C)nc3c(-c4ccccc4)c(C(F)(F)F)[nH]n3c2=O)n[nH]1.
What is the InChIKey of 5-methyl-6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is SPLOGHQWCWVIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N6O/c1-8-11(14-22-9(2)23-24-14)16(27)26-15(21-8)12(10-6-4-3-5-7-10)13(25-26)17(18,19)20/h3-7,25H,1-2H3,(H,22,23,24).
What are the key properties of 5-methyl-6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-methyl-6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 374.33 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 138557449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).