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

C33H31N7O3 — CID 144824442

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

3-amino-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide;3-ethyl-8-[2-(2-methoxy-4-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one (PubChem CID 144824442) has the molecular formula C33H31N7O3 and a molecular weight of 573.66 g/mol. Its IUPAC name is 3-amino-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide;3-ethyl-8-[2-(2-methoxy-4-pyridinyl)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-(2-methoxy-4-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one
• PubChem CID: 144824442
• Molecular Formula: C33H31N7O3
• Molecular Weight: 573.66 g/mol
• Exact Mass: 573.25
• IUPAC Name: 3-amino-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide;3-ethyl-8-[2-(2-methoxy-4-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one
• SMILES: C=C/C=N\c1c(C(N)=O)c(N)nn1C.CCc1cc2cccc(C#Cc3ccnc(OC)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C25H20N2O2.C8H11N5O/c1-3-21-17-20-9-7-8-19(13-12-18-14-15-26-23(16-18)29-2)24(20)25(28)27(21)22-10-5-4-6-11-22;1-3-4-11-8-5(7(10)14)6(9)12-13(8)2/h4-11,14-17H,3H2,1-2H3;3-4H,1H2,2H3,(H2,9,12)(H2,10,14)/b;11-4-
• InChIKey: NCDYTHPVHYWYEZ-AEQRBJNFSA-N
• XLogP: 4.35
• TPSA: 143.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.66
LogP ≤ 5	4.35
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-(2-methoxy-4-pyridinyl)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-(2-methoxy-4-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one (CID 144824442) is 3-amino-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide;3-ethyl-8-[2-(2-methoxy-4-pyridinyl)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-(2-methoxy-4-pyridinyl)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-(2-methoxy-4-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one is C=C/C=N\c1c(C(N)=O)c(N)nn1C.CCc1cc2cccc(C#Cc3ccnc(OC)c3)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-(2-methoxy-4-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one?

The InChIKey is NCDYTHPVHYWYEZ-AEQRBJNFSA-N. The full InChI is InChI=1S/C25H20N2O2.C8H11N5O/c1-3-21-17-20-9-7-8-19(13-12-18-14-15-26-23(16-18)29-2)24(20)25(28)27(21)22-10-5-4-6-11-22;1-3-4-11-8-5(7(10)14)6(9)12-13(8)2/h4-11,14-17H,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-(2-methoxy-4-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one?

3-amino-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide;3-ethyl-8-[2-(2-methoxy-4-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one has a molecular weight of 573.66 g/mol, XLogP of 4.35, 6 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-(2-methoxy-4-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 144824442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).