7-Chloro-2-(1,1-Dimethylethyl)-5-(Trifluoromethyl)Pyrazolo[1,5-A]Pyrimidine

CAS: 175203-38-0 | C11H11ClF3N3

Loading 3D structure...

CAS Registry Number: 175203-38-0

Molecular Formula: C11H11ClF3N3

Molecular Mass: 277.68 g/mol

7-Chloro-2-(1,1-Dimethylethyl)-5-(Trifluoromethyl)Pyrazolo[1,5-A]Pyrimidine

Pyrazolo[1,5-a]pyrimidine, 7-chloro-2-(1,1-dimethylethyl)-5-(trifluoromethyl)-

7-Chloro-2-(1,1-dimethylethyl)-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

CC(C)(C)c1cc2nc(C(F)(F)F)cc(Cl)n2n1

InChI=1S/C11H11ClF3N3/c1-10(2,3)6-5-9-16-7(11(13,14)15)4-8(12)18(9)17-6/h4-5H,1-3H3

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	277.68 g/mol	CAS Common Chemistry
	277.67699999999996 g/mol	RDKit
	277.05935969200004 g/mol	RDKit
Canonical SMILES	FC(F)(F)C1=NC2=CC(=NN2C(Cl)=C1)C(C)(C)C	CAS Common Chemistry
InChI	InChI=1S/C11H11ClF3N3/c1-10(2,3)6-5-9-16-7(11(13,14)15)4-8(12)18(9)17-6/h4-5H,1-3H3	CAS Common Chemistry
InChI Key	InChIKey=VYAQQNNHHQAUEL-UHFFFAOYSA-N	CAS Common Chemistry
Name	7-Chloro-2-(1,1-dimethylethyl)-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine	CAS Common Chemistry
Heavy Atom Count	18	RDKit
Hydrogen Bond Acceptors	3	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	0	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	30.19 Å²	RDKit
LogP	3.6990000000000025	RDKit
Molar Refractivity	61.69900000000003	RDKit