6-benzyl-2,5-dimethyl-3-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C16H14F3N3O — CID 155184493

IUPAC6-benzyl-2,5-dimethyl-3-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(C(F)(F)F)c(C)[nH]n2c(=O)c1Cc1ccccc1
InChIInChI=1S/C16H14F3N3O/c1-9-12(8-11-6-4-3-5-7-11)15(23)22-14(20-9)13(10(2)21-22)16(17,18)19/h3-7,21H,8H2,1-2H3
InChIKeyKXQHHVLGQTWIOW-UHFFFAOYSA-N
MW321.30 g/mol
LogP3.25
Rot. Bonds2

About 6-benzyl-2,5-dimethyl-3-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

6-benzyl-2,5-dimethyl-3-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 155184493) has the molecular formula C16H14F3N3O and a molecular weight of 321.30 g/mol. Its IUPAC name is 6-benzyl-2,5-dimethyl-3-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-benzyl-2,5-dimethyl-3-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID155184493
Molecular FormulaC16H14F3N3O
Molecular Weight321.30 g/mol
Exact Mass321.11
IUPAC Name6-benzyl-2,5-dimethyl-3-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(C(F)(F)F)c(C)[nH]n2c(=O)c1Cc1ccccc1
InChIInChI=1S/C16H14F3N3O/c1-9-12(8-11-6-4-3-5-7-11)15(23)22-14(20-9)13(10(2)21-22)16(17,18)19/h3-7,21H,8H2,1-2H3
InChIKeyKXQHHVLGQTWIOW-UHFFFAOYSA-N
XLogP3.25
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-Ethyl-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-7-ol
CID 684434
3-Methyl-2-p-tolyl-5,6,7,8-tetrahydro-pyrazolo[5,1-b]quinazolin-9-ol
CID 656272
2-(4-Methylphenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-ol
CID 819041
3,5-diphenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 2810970
5-methyl-2,3-diphenylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 5039735
2-(4-Fluoro-phenyl)-5,6-dimethyl-pyrazolo[1,5-a]pyrimidin-7-ol
CID 804445
3-(4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9(4H)-one
CID 1447956
5-Tert-butyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-ol
CID 665720
5-Isopropyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-ol
CID 666835
6-Benzyl-2,5-dimethyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 754782
2-phenyl-6,7-dihydro-4H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8(5H)-one
CID 804700
6-benzyl-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 879019

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2,5-dimethyl-3-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-benzyl-2,5-dimethyl-3-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 155184493) is 6-benzyl-2,5-dimethyl-3-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-benzyl-2,5-dimethyl-3-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-benzyl-2,5-dimethyl-3-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1nc2c(C(F)(F)F)c(C)[nH]n2c(=O)c1Cc1ccccc1.
What is the InChIKey of 6-benzyl-2,5-dimethyl-3-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is KXQHHVLGQTWIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O/c1-9-12(8-11-6-4-3-5-7-11)15(23)22-14(20-9)13(10(2)21-22)16(17,18)19/h3-7,21H,8H2,1-2H3.
What are the key properties of 6-benzyl-2,5-dimethyl-3-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
6-benzyl-2,5-dimethyl-3-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 321.30 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2,5-dimethyl-3-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155184493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).