[2-(4-fluorophenyl)-2-oxoethyl] (5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate

C17H15F4N3O3 — CID 136836216

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] (5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESC[C@@H]1C[C@H](C(F)(F)F)n2nc(C(=O)OCC(=O)c3ccc(F)cc3)cc2N1
InChIInChI=1S/C17H15F4N3O3/c1-9-6-14(17(19,20)21)24-15(22-9)7-12(23-24)16(26)27-8-13(25)10-2-4-11(18)5-3-10/h2-5,7,9,14,22H,6,8H2,1H3/t9-,14-/m1/s1
InChIKeyHGJLMKYQMPJXOA-YMTOWFKASA-N
MW385.32 g/mol
LogP3.37
Rot. Bonds4

About [2-(4-fluorophenyl)-2-oxoethyl] (5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate

[2-(4-fluorophenyl)-2-oxoethyl] (5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 136836216) has the molecular formula C17H15F4N3O3 and a molecular weight of 385.32 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] (5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] (5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID136836216
Molecular FormulaC17H15F4N3O3
Molecular Weight385.32 g/mol
Exact Mass385.10
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] (5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESC[C@@H]1C[C@H](C(F)(F)F)n2nc(C(=O)OCC(=O)c3ccc(F)cc3)cc2N1
InChIInChI=1S/C17H15F4N3O3/c1-9-6-14(17(19,20)21)24-15(22-9)7-12(23-24)16(26)27-8-13(25)10-2-4-11(18)5-3-10/h2-5,7,9,14,22H,6,8H2,1H3/t9-,14-/m1/s1
InChIKeyHGJLMKYQMPJXOA-YMTOWFKASA-N
XLogP3.37
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.32
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] (5R,7S)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 136700915
[2-(4-bromoanilino)-2-oxoethyl] 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 137310024
ethyl (5R,7S)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 136911869
ethyl (5R,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 759666
(5S,7R)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbohydrazide
CID 1257661
(5R,7R)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbohydrazide
CID 1257660
5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 3468034
(5S,7R)-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 676383
propan-2-yl 5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 3133656
(5S,7R)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 135858040
(5R,7S)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 135858039
[(5S,7R)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 1126903

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 136836216) is [2-(4-fluorophenyl)-2-oxoethyl] (5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] (5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] (5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate is C[C@@H]1C[C@H](C(F)(F)F)n2nc(C(=O)OCC(=O)c3ccc(F)cc3)cc2N1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] (5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is HGJLMKYQMPJXOA-YMTOWFKASA-N. The full InChI is InChI=1S/C17H15F4N3O3/c1-9-6-14(17(19,20)21)24-15(22-9)7-12(23-24)16(26)27-8-13(25)10-2-4-11(18)5-3-10/h2-5,7,9,14,22H,6,8H2,1H3/t9-,14-/m1/s1.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] (5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
[2-(4-fluorophenyl)-2-oxoethyl] (5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 385.32 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] (5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 136836216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).