3-amino-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide;3-ethyl-8-[2-(3-methylimidazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one

C31H30N8O2 — CID 144824743

About 3-amino-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide;3-ethyl-8-[2-(3-methylimidazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one

3-amino-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide;3-ethyl-8-[2-(3-methylimidazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one (PubChem CID 144824743) has the molecular formula C31H30N8O2 and a molecular weight of 546.64 g/mol. Its IUPAC name is 3-amino-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide;3-ethyl-8-[2-(3-methylimidazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one.

Molecular Properties

• Compound Name: 3-amino-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide;3-ethyl-8-[2-(3-methylimidazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one
• PubChem CID: 144824743
• Molecular Formula: C31H30N8O2
• Molecular Weight: 546.64 g/mol
• Exact Mass: 546.25
• IUPAC Name: 3-amino-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide;3-ethyl-8-[2-(3-methylimidazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one
• SMILES: C=C/C=N\c1c(C(N)=O)c(N)nn1C.CCc1cc2cccc(C#Cc3cncn3C)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C23H19N3O.C8H11N5O/c1-3-19-14-18-9-7-8-17(12-13-21-15-24-16-25(21)2)22(18)23(27)26(19)20-10-5-4-6-11-20;1-3-4-11-8-5(7(10)14)6(9)12-13(8)2/h4-11,14-16H,3H2,1-2H3;3-4H,1H2,2H3,(H2,9,12)(H2,10,14)/b;11-4-
• InChIKey: ASAAHKQXYYTQMQ-AEQRBJNFSA-N
• XLogP: 3.68
• TPSA: 139.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.64
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide;3-ethyl-8-[2-(3-methylimidazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one?

The IUPAC name of 3-amino-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide;3-ethyl-8-[2-(3-methylimidazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one (CID 144824743) is 3-amino-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide;3-ethyl-8-[2-(3-methylimidazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one.

What is the SMILES notation for 3-amino-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide;3-ethyl-8-[2-(3-methylimidazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one?

The canonical SMILES for 3-amino-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide;3-ethyl-8-[2-(3-methylimidazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one is C=C/C=N\c1c(C(N)=O)c(N)nn1C.CCc1cc2cccc(C#Cc3cncn3C)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 3-amino-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide;3-ethyl-8-[2-(3-methylimidazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one?

The InChIKey is ASAAHKQXYYTQMQ-AEQRBJNFSA-N. The full InChI is InChI=1S/C23H19N3O.C8H11N5O/c1-3-19-14-18-9-7-8-17(12-13-21-15-24-16-25(21)2)22(18)23(27)26(19)20-10-5-4-6-11-20;1-3-4-11-8-5(7(10)14)6(9)12-13(8)2/h4-11,14-16H,3H2,1-2H3;3-4H,1H2,2H3,(H2,9,12)(H2,10,14)/b;11-4-.

What are the key properties of 3-amino-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide;3-ethyl-8-[2-(3-methylimidazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one?

3-amino-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide;3-ethyl-8-[2-(3-methylimidazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one has a molecular weight of 546.64 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide;3-ethyl-8-[2-(3-methylimidazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 144824743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).