5-tert-butyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C17H16F3N3O — CID 2810971

IUPAC5-tert-butyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)(C)c1cc(=O)n2[nH]c(C(F)(F)F)c(-c3ccccc3)c2n1
InChIInChI=1S/C17H16F3N3O/c1-16(2,3)11-9-12(24)23-15(21-11)13(10-7-5-4-6-8-10)14(22-23)17(18,19)20/h4-9,22H,1-3H3
InChIKeyXEZUGFIULVEALW-UHFFFAOYSA-N
MW335.33 g/mol
LogP4.01
Rot. Bonds1

About 5-tert-butyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-tert-butyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 2810971) has the molecular formula C17H16F3N3O and a molecular weight of 335.33 g/mol. Its IUPAC name is 5-tert-butyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-tert-butyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID2810971
Molecular FormulaC17H16F3N3O
Molecular Weight335.33 g/mol
Exact Mass335.12
IUPAC Name5-tert-butyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)(C)c1cc(=O)n2[nH]c(C(F)(F)F)c(-c3ccccc3)c2n1
InChIInChI=1S/C17H16F3N3O/c1-16(2,3)11-9-12(24)23-15(21-11)13(10-7-5-4-6-8-10)14(22-23)17(18,19)20/h4-9,22H,1-3H3
InChIKeyXEZUGFIULVEALW-UHFFFAOYSA-N
XLogP4.01
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)-2-methyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 753151
6-Ethyl-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-7-ol
CID 684434
Pyrazolo[1,5-a]pyrimidin-7(4H)-one, 2-methyl-5-phenyl-
CID 2818813
5-methyl-2-phenyl-4H,7H-pyrazolo(1,5-a)pyrimidin-7-one
CID 737203
3-Methyl-2-p-tolyl-5,6,7,8-tetrahydro-pyrazolo[5,1-b]quinazolin-9-ol
CID 656272
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
5-(methoxymethyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 685204
6-Allyl-5-methyl-2-p-tolyl-pyrazolo[1,5-a]pyrimidin-7-ol
CID 793400
2-(4-Fluoro-phenyl)-5,6-dimethyl-pyrazolo[1,5-a]pyrimidin-7-ol
CID 804445
2-(4-Fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-ol
CID 1232838
5-ethyl-2,3-diphenylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 17584764

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-tert-butyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 2810971) is 5-tert-butyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-tert-butyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-tert-butyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is CC(C)(C)c1cc(=O)n2[nH]c(C(F)(F)F)c(-c3ccccc3)c2n1.
What is the InChIKey of 5-tert-butyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is XEZUGFIULVEALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O/c1-16(2,3)11-9-12(24)23-15(21-11)13(10-7-5-4-6-8-10)14(22-23)17(18,19)20/h4-9,22H,1-3H3.
What are the key properties of 5-tert-butyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-tert-butyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 335.33 g/mol, XLogP of 4.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 2810971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).