2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-2-phenyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-1-one

C29H25F3N8O2 — CID 144823951

IUPAC2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-2-phenyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-1-one
SMILESCCc1cc2cccc(-c3cnn(CC(F)(F)F)c3)c2c(=O)n1-c1ccccc1.NC(=O)c1c(N)nn2cccnc12
InChIInChI=1S/C22H18F3N3O.C7H7N5O/c1-2-17-11-15-7-6-10-19(16-12-26-27(13-16)14-22(23,24)25)20(15)21(29)28(17)18-8-4-3-5-9-18;8-5-4(6(9)13)7-10-2-1-3-12(7)11-5/h3-13H,2,14H2,1H3;1-3H,(H2,8,11)(H2,9,13)
InChIKeyMGOJDEMKYUVIOC-UHFFFAOYSA-N
MW574.57 g/mol
LogP4.39
Rot. Bonds5

About 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-2-phenyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-1-one

2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-2-phenyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-1-one (PubChem CID 144823951) has the molecular formula C29H25F3N8O2 and a molecular weight of 574.57 g/mol. Its IUPAC name is 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-2-phenyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-1-one.

Molecular Properties

Compound Name2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-2-phenyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-1-one
PubChem CID144823951
Molecular FormulaC29H25F3N8O2
Molecular Weight574.57 g/mol
Exact Mass574.21
IUPAC Name2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-2-phenyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-1-one
SMILESCCc1cc2cccc(-c3cnn(CC(F)(F)F)c3)c2c(=O)n1-c1ccccc1.NC(=O)c1c(N)nn2cccnc12
InChIInChI=1S/C22H18F3N3O.C7H7N5O/c1-2-17-11-15-7-6-10-19(16-12-26-27(13-16)14-22(23,24)25)20(15)21(29)28(17)18-8-4-3-5-9-18;8-5-4(6(9)13)7-10-2-1-3-12(7)11-5/h3-13H,2,14H2,1H3;1-3H,(H2,8,11)(H2,9,13)
InChIKeyMGOJDEMKYUVIOC-UHFFFAOYSA-N
XLogP4.39
TPSA139.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.57
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;8-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-3-ethyl-2-phenylisoquinolin-1-one
CID 144824587
2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one
CID 144824584
2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-(1-ethylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 144823985
2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one
CID 144824687
2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-2-phenylisoquinolin-1-one
CID 144824595
2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[4-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)but-3-ynyl]prop-2-enamide
CID 144824934
2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;5-chloro-2-ethyl-3-phenylquinazolin-4-one
CID 144824115
2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;2-ethyl-5-[2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethynyl]-3-phenylquinazolin-4-one
CID 144926925
2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;8-chloro-3-ethyl-2-(2-phenylethyl)isoquinolin-1-one
CID 144823958
7-aminopyrazolo[1,5-b][1,2,4]triazine-8-carboxamide;8-chloro-3-ethyl-2-phenylisoquinolin-1-one
CID 145415648
2-aminopyrazolo[1,5-a]pyridine-3-carboxamide;8-chloro-3-ethyl-2-phenylisoquinolin-1-one
CID 145415656
2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;7-ethyl-3-ethynyl-6-phenylimidazo[1,2-c]pyrimidin-5-one
CID 145057084

Frequently Asked Questions

What is the IUPAC name of 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-2-phenyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-1-one?
The IUPAC name of 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-2-phenyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-1-one (CID 144823951) is 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-2-phenyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-1-one.
What is the SMILES notation for 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-2-phenyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-1-one?
The canonical SMILES for 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-2-phenyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-1-one is CCc1cc2cccc(-c3cnn(CC(F)(F)F)c3)c2c(=O)n1-c1ccccc1.NC(=O)c1c(N)nn2cccnc12.
What is the InChIKey of 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-2-phenyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-1-one?
The InChIKey is MGOJDEMKYUVIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O.C7H7N5O/c1-2-17-11-15-7-6-10-19(16-12-26-27(13-16)14-22(23,24)25)20(15)21(29)28(17)18-8-4-3-5-9-18;8-5-4(6(9)13)7-10-2-1-3-12(7)11-5/h3-13H,2,14H2,1H3;1-3H,(H2,8,11)(H2,9,13).
What are the key properties of 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-2-phenyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-1-one?
2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-2-phenyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-1-one has a molecular weight of 574.57 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-2-phenyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-1-one is sourced from PubChem (CID 144823951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).