N-[1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C32H23N5O2 — CID 171353975

IUPACN-[1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(NC(=O)c1cnn2cccnc12)c1cc2cccc(C#Cc3ccccc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C32H23N5O2/c1-22(35-31(38)27-21-34-36-19-9-18-33-30(27)36)28-20-25-13-8-12-24(17-16-23-10-4-2-5-11-23)29(25)32(39)37(28)26-14-6-3-7-15-26/h2-15,18-22H,1H3,(H,35,38)
InChIKeyWAAARPHCAMKMKD-UHFFFAOYSA-N
MW509.57 g/mol
LogP4.92
Rot. Bonds4

About N-[1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 171353975) has the molecular formula C32H23N5O2 and a molecular weight of 509.57 g/mol. Its IUPAC name is N-[1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID171353975
Molecular FormulaC32H23N5O2
Molecular Weight509.57 g/mol
Exact Mass509.19
IUPAC NameN-[1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(NC(=O)c1cnn2cccnc12)c1cc2cccc(C#Cc3ccccc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C32H23N5O2/c1-22(35-31(38)27-21-34-36-19-9-18-33-30(27)36)28-20-25-13-8-12-24(17-16-23-10-4-2-5-11-23)29(25)32(39)37(28)26-14-6-3-7-15-26/h2-15,18-22H,1H3,(H,35,38)
InChIKeyWAAARPHCAMKMKD-UHFFFAOYSA-N
XLogP4.92
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118032012
2-methyl-N-[1-[8-(3-methylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118031982
2-amino-N-[1-[8-[2-[1-(2-aminoacetyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118401744
2-methyl-N-[1-[8-[2-(2-methylpyrazol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118032048
N-[(1S)-1-[8-[2-[5-(2-aminopropanoyl)-1-methylpyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118441698
2-amino-N-[(1R)-1-[8-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118401777
2-amino-N-[(1S)-1-[8-[2-(2-methyl-3-pyridinyl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118003499
2-methyl-N-[(1R)-1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118032304
2-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-[2-(1H-pyrazol-5-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118004241
2-methyl-N-[(1R)-1-[8-[2-(1-methylindol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118032496
2-methyl-N-[(1S)-1-[8-[2-(1-methylindol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118441716
2-methyl-N-[1-[2-(4-methylphenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118032071

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 171353975) is N-[1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(NC(=O)c1cnn2cccnc12)c1cc2cccc(C#Cc3ccccc3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N-[1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is WAAARPHCAMKMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23N5O2/c1-22(35-31(38)27-21-34-36-19-9-18-33-30(27)36)28-20-25-13-8-12-24(17-16-23-10-4-2-5-11-23)29(25)32(39)37(28)26-14-6-3-7-15-26/h2-15,18-22H,1H3,(H,35,38).
What are the key properties of N-[1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 509.57 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 171353975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).