[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

C20H22F3N3O6 — CID 136700915

IUPAC[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
SMILESCOc1cc(C(=O)COC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](C)N3)cc(OC)c1OC
InChIInChI=1S/C20H22F3N3O6/c1-10-5-16(20(21,22)23)26-17(24-10)8-12(25-26)19(28)32-9-13(27)11-6-14(29-2)18(31-4)15(7-11)30-3/h6-8,10,16,24H,5,9H2,1-4H3/t10-,16+/m1/s1
InChIKeyRUTQEWZYTOFGJY-HWPZZCPQSA-N
MW457.41 g/mol
LogP3.26
Rot. Bonds7

About [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

[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 (PubChem CID 136700915) has the molecular formula C20H22F3N3O6 and a molecular weight of 457.41 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID136700915
Molecular FormulaC20H22F3N3O6
Molecular Weight457.41 g/mol
Exact Mass457.15
IUPAC Name[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
SMILESCOc1cc(C(=O)COC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](C)N3)cc(OC)c1OC
InChIInChI=1S/C20H22F3N3O6/c1-10-5-16(20(21,22)23)26-17(24-10)8-12(25-26)19(28)32-9-13(27)11-6-14(29-2)18(31-4)15(7-11)30-3/h6-8,10,16,24H,5,9H2,1-4H3/t10-,16+/m1/s1
InChIKeyRUTQEWZYTOFGJY-HWPZZCPQSA-N
XLogP3.26
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] (5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 136836216
[2-(4-bromoanilino)-2-oxoethyl] 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 137310024
(2,4,5-trimethylbenzoyl) 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 135629815
(5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1223469
ethyl (5R,7S)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 136911869
(5S,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1165791
(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
ethyl 5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 4771020
propan-2-yl 5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 3133656
5-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3133809
(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc(C(=O)COC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](C)N3)cc(OC)c1OC.
What is the InChIKey of [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?
The InChIKey is RUTQEWZYTOFGJY-HWPZZCPQSA-N. The full InChI is InChI=1S/C20H22F3N3O6/c1-10-5-16(20(21,22)23)26-17(24-10)8-12(25-26)19(28)32-9-13(27)11-6-14(29-2)18(31-4)15(7-11)30-3/h6-8,10,16,24H,5,9H2,1-4H3/t10-,16+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 457.41 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 136700915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).