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

C19H20F3N3O3 — CID 135629815

IUPAC(2,4,5-trimethylbenzoyl) 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)c(C(=O)OC(=O)c2cc3n(n2)C(C(F)(F)F)CC(C)N3)cc1C
InChIInChI=1S/C19H20F3N3O3/c1-9-5-11(3)13(6-10(9)2)17(26)28-18(27)14-8-16-23-12(4)7-15(19(20,21)22)25(16)24-14/h5-6,8,12,15,23H,7H2,1-4H3
InChIKeyKHJWUTFDVWLNEL-UHFFFAOYSA-N
MW395.38 g/mol
LogP4.11
Rot. Bonds2

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

(2,4,5-trimethylbenzoyl) 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 135629815) has the molecular formula C19H20F3N3O3 and a molecular weight of 395.38 g/mol. Its IUPAC name is (2,4,5-trimethylbenzoyl) 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name(2,4,5-trimethylbenzoyl) 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID135629815
Molecular FormulaC19H20F3N3O3
Molecular Weight395.38 g/mol
Exact Mass395.15
IUPAC Name(2,4,5-trimethylbenzoyl) 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)c(C(=O)OC(=O)c2cc3n(n2)C(C(F)(F)F)CC(C)N3)cc1C
InChIInChI=1S/C19H20F3N3O3/c1-9-5-11(3)13(6-10(9)2)17(26)28-18(27)14-8-16-23-12(4)7-15(19(20,21)22)25(16)24-14/h5-6,8,12,15,23H,7H2,1-4H3
InChIKeyKHJWUTFDVWLNEL-UHFFFAOYSA-N
XLogP4.11
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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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-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
(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
[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
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
(5R,7S)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 135764520
5-methyl-2-(5-methylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136840044
2-(2-bicyclo[2.2.1]heptanyl)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136841136
(5S,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 759699

Frequently Asked Questions

What is the IUPAC name of (2,4,5-trimethylbenzoyl) 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of (2,4,5-trimethylbenzoyl) 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 135629815) is (2,4,5-trimethylbenzoyl) 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for (2,4,5-trimethylbenzoyl) 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for (2,4,5-trimethylbenzoyl) 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(C)c(C(=O)OC(=O)c2cc3n(n2)C(C(F)(F)F)CC(C)N3)cc1C.
What is the InChIKey of (2,4,5-trimethylbenzoyl) 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is KHJWUTFDVWLNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3/c1-9-5-11(3)13(6-10(9)2)17(26)28-18(27)14-8-16-23-12(4)7-15(19(20,21)22)25(16)24-14/h5-6,8,12,15,23H,7H2,1-4H3.
What are the key properties of (2,4,5-trimethylbenzoyl) 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
(2,4,5-trimethylbenzoyl) 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 395.38 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,5-trimethylbenzoyl) 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 135629815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).