3-amino-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide;2-ethyl-5-[3-(2-oxopyrrolidin-1-yl)prop-1-ynyl]-3-phenylquinazolin-4-one

C31H32N8O3 — CID 144824355

About 3-amino-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide;2-ethyl-5-[3-(2-oxopyrrolidin-1-yl)prop-1-ynyl]-3-phenylquinazolin-4-one

3-amino-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide;2-ethyl-5-[3-(2-oxopyrrolidin-1-yl)prop-1-ynyl]-3-phenylquinazolin-4-one (PubChem CID 144824355) has the molecular formula C31H32N8O3 and a molecular weight of 564.65 g/mol. Its IUPAC name is 3-amino-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide;2-ethyl-5-[3-(2-oxopyrrolidin-1-yl)prop-1-ynyl]-3-phenylquinazolin-4-one.

Molecular Properties

• Compound Name: 3-amino-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide;2-ethyl-5-[3-(2-oxopyrrolidin-1-yl)prop-1-ynyl]-3-phenylquinazolin-4-one
• PubChem CID: 144824355
• Molecular Formula: C31H32N8O3
• Molecular Weight: 564.65 g/mol
• Exact Mass: 564.26
• IUPAC Name: 3-amino-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide;2-ethyl-5-[3-(2-oxopyrrolidin-1-yl)prop-1-ynyl]-3-phenylquinazolin-4-one
• SMILES: C=C/C=N\c1c(C(N)=O)c(N)nn1C.CCc1nc2cccc(C#CCN3CCCC3=O)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C23H21N3O2.C8H11N5O/c1-2-20-24-19-13-6-9-17(10-7-15-25-16-8-14-21(25)27)22(19)23(28)26(20)18-11-4-3-5-12-18;1-3-4-11-8-5(7(10)14)6(9)12-13(8)2/h3-6,9,11-13H,2,8,14-16H2,1H3;3-4H,1H2,2H3,(H2,9,12)(H2,10,14)/b;11-4-
• InChIKey: IGOJJSOMTYWYRX-AEQRBJNFSA-N
• XLogP: 2.91
• TPSA: 154.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.65
LogP ≤ 5	2.91
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;2-ethyl-5-[3-(2-oxopyrrolidin-1-yl)prop-1-ynyl]-3-phenylquinazolin-4-one?

The IUPAC name of 3-amino-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide;2-ethyl-5-[3-(2-oxopyrrolidin-1-yl)prop-1-ynyl]-3-phenylquinazolin-4-one (CID 144824355) is 3-amino-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide;2-ethyl-5-[3-(2-oxopyrrolidin-1-yl)prop-1-ynyl]-3-phenylquinazolin-4-one.

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

The canonical SMILES for 3-amino-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide;2-ethyl-5-[3-(2-oxopyrrolidin-1-yl)prop-1-ynyl]-3-phenylquinazolin-4-one is C=C/C=N\c1c(C(N)=O)c(N)nn1C.CCc1nc2cccc(C#CCN3CCCC3=O)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 3-amino-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide;2-ethyl-5-[3-(2-oxopyrrolidin-1-yl)prop-1-ynyl]-3-phenylquinazolin-4-one?

The InChIKey is IGOJJSOMTYWYRX-AEQRBJNFSA-N. The full InChI is InChI=1S/C23H21N3O2.C8H11N5O/c1-2-20-24-19-13-6-9-17(10-7-15-25-16-8-14-21(25)27)22(19)23(28)26(20)18-11-4-3-5-12-18;1-3-4-11-8-5(7(10)14)6(9)12-13(8)2/h3-6,9,11-13H,2,8,14-16H2,1H3;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;2-ethyl-5-[3-(2-oxopyrrolidin-1-yl)prop-1-ynyl]-3-phenylquinazolin-4-one?

3-amino-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide;2-ethyl-5-[3-(2-oxopyrrolidin-1-yl)prop-1-ynyl]-3-phenylquinazolin-4-one has a molecular weight of 564.65 g/mol, XLogP of 2.91, 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;2-ethyl-5-[3-(2-oxopyrrolidin-1-yl)prop-1-ynyl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 144824355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).