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

C26H23F3N6O3 — CID 144824001

IUPAC2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-1-one
SMILESCCc1cc2cccc(OCC(F)(F)F)c2c(=O)n1-c1ccccc1.NC(=O)c1c(N)nn2cccnc12
InChIInChI=1S/C19H16F3NO2.C7H7N5O/c1-2-14-11-13-7-6-10-16(25-12-19(20,21)22)17(13)18(24)23(14)15-8-4-3-5-9-15;8-5-4(6(9)13)7-10-2-1-3-12(7)11-5/h3-11H,2,12H2,1H3;1-3H,(H2,8,11)(H2,9,13)
InChIKeyYWFPHGUUZINHJC-UHFFFAOYSA-N
MW524.50 g/mol
LogP3.90
Rot. Bonds5

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

2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-1-one (PubChem CID 144824001) has the molecular formula C26H23F3N6O3 and a molecular weight of 524.50 g/mol. Its IUPAC name is 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-1-one.

Molecular Properties

Compound Name2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-1-one
PubChem CID144824001
Molecular FormulaC26H23F3N6O3
Molecular Weight524.50 g/mol
Exact Mass524.18
IUPAC Name2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-1-one
SMILESCCc1cc2cccc(OCC(F)(F)F)c2c(=O)n1-c1ccccc1.NC(=O)c1c(N)nn2cccnc12
InChIInChI=1S/C19H16F3NO2.C7H7N5O/c1-2-14-11-13-7-6-10-16(25-12-19(20,21)22)17(13)18(24)23(14)15-8-4-3-5-9-15;8-5-4(6(9)13)7-10-2-1-3-12(7)11-5/h3-11H,2,12H2,1H3;1-3H,(H2,8,11)(H2,9,13)
InChIKeyYWFPHGUUZINHJC-UHFFFAOYSA-N
XLogP3.90
TPSA130.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.50
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-1-one?
The IUPAC name of 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-1-one (CID 144824001) is 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-1-one.
What is the SMILES notation for 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-1-one?
The canonical SMILES for 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-1-one is CCc1cc2cccc(OCC(F)(F)F)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-(2,2,2-trifluoroethoxy)isoquinolin-1-one?
The InChIKey is YWFPHGUUZINHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO2.C7H7N5O/c1-2-14-11-13-7-6-10-16(25-12-19(20,21)22)17(13)18(24)23(14)15-8-4-3-5-9-15;8-5-4(6(9)13)7-10-2-1-3-12(7)11-5/h3-11H,2,12H2,1H3;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-(2,2,2-trifluoroethoxy)isoquinolin-1-one?
2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-1-one has a molecular weight of 524.50 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-(2,2,2-trifluoroethoxy)isoquinolin-1-one is sourced from PubChem (CID 144824001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).