ethyl 5-(4-bromophenyl)-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-(4-bromophenyl)-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

CAS: 494861-39-1

Formula: C16H15BrF3N3O2

SMILES: CCOC(=O)C1=C2NC(CC(N2N=C1)C(F)(F)F)C1=CC=C(Br)C=C1

IUPAC: ethyl 5-(4-bromophenyl)-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

InChI: InChI=1/C16H15BrF3N3O2/c1-2-25-15(24)11-8-21-23-13(16(18,19)20)7-12(22-14(11)23)9-3-5-10(17)6-4-9/h3-6,8,12-13,22H,2,7H2,1H3

Composition: C (45.95%), H (3.62%), Br (19.11%), F (13.63%), N (10.05%), O (7.65%)

Molar Mass: 418.214

Atom Count: 40

Heavy Atom Count: 25

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	2
Exact Mass	417.029974
Formal Charge	0
FSP3	0.37
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
InChIKey	DTPRNVIVUXKQTO-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	101.1
Topological Polar Surface Area	56.15
Polarizability	33.09
Ring Count	3
Rotatable Bond Count	5

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