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

C17H16BrF3N4O3 — CID 137310024

IUPAC[2-(4-bromoanilino)-2-oxoethyl] 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCC1CC(C(F)(F)F)n2nc(C(=O)OCC(=O)Nc3ccc(Br)cc3)cc2N1
InChIInChI=1S/C17H16BrF3N4O3/c1-9-6-13(17(19,20)21)25-14(22-9)7-12(24-25)16(27)28-8-15(26)23-11-4-2-10(18)3-5-11/h2-5,7,9,13,22H,6,8H2,1H3,(H,23,26)
InChIKeyAFBKCZAKJWKVIC-UHFFFAOYSA-N
MW461.24 g/mol
LogP3.75
Rot. Bonds4

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

[2-(4-bromoanilino)-2-oxoethyl] 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 137310024) has the molecular formula C17H16BrF3N4O3 and a molecular weight of 461.24 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-bromoanilino)-2-oxoethyl] 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID137310024
Molecular FormulaC17H16BrF3N4O3
Molecular Weight461.24 g/mol
Exact Mass460.04
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl] 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCC1CC(C(F)(F)F)n2nc(C(=O)OCC(=O)Nc3ccc(Br)cc3)cc2N1
InChIInChI=1S/C17H16BrF3N4O3/c1-9-6-13(17(19,20)21)25-14(22-9)7-12(24-25)16(27)28-8-15(26)23-11-4-2-10(18)3-5-11/h2-5,7,9,13,22H,6,8H2,1H3,(H,23,26)
InChIKeyAFBKCZAKJWKVIC-UHFFFAOYSA-N
XLogP3.75
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.24
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5S,7S)-5-(4-bromophenyl)-N-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 994657
(5S,7S)-5-(4-bromophenyl)-N-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 994694
(5S,7R)-5-(1,3-benzodioxol-5-yl)-N-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1430021
ethyl (5R,7S)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 136911869
(5S,7R)-5-(4-bromophenyl)-N-(2-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1223609
(5R,7S)-5-(4-chlorophenyl)-N-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1367977
(5S,7R)-5-(4-bromophenyl)-N-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 994030
(5R,7R)-N-(3,5-dimethylphenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853331
(5S,7S)-5-(4-bromophenyl)-N-(6-methyl-2-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1018837
[2-(4-bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 23820553
(5R,7R)-5-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853065
(5R,7S)-5-methyl-2-piperidin-4-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 137028271

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 137310024) is [2-(4-bromoanilino)-2-oxoethyl] 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl] 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate is CC1CC(C(F)(F)F)n2nc(C(=O)OCC(=O)Nc3ccc(Br)cc3)cc2N1.
What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is AFBKCZAKJWKVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF3N4O3/c1-9-6-13(17(19,20)21)25-14(22-9)7-12(24-25)16(27)28-8-15(26)23-11-4-2-10(18)3-5-11/h2-5,7,9,13,22H,6,8H2,1H3,(H,23,26).
What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
[2-(4-bromoanilino)-2-oxoethyl] 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 461.24 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)-2-oxoethyl] 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 137310024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).