3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;8-(2-cyclohexylethynyl)-3-ethyl-2-phenylisoquinolin-1-one

C33H38N6O2 — CID 144926622

About 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;8-(2-cyclohexylethynyl)-3-ethyl-2-phenylisoquinolin-1-one

3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;8-(2-cyclohexylethynyl)-3-ethyl-2-phenylisoquinolin-1-one (PubChem CID 144926622) has the molecular formula C33H38N6O2 and a molecular weight of 550.71 g/mol. Its IUPAC name is 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;8-(2-cyclohexylethynyl)-3-ethyl-2-phenylisoquinolin-1-one.

Molecular Properties

• Compound Name: 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;8-(2-cyclohexylethynyl)-3-ethyl-2-phenylisoquinolin-1-one
• PubChem CID: 144926622
• Molecular Formula: C33H38N6O2
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.31
• IUPAC Name: 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;8-(2-cyclohexylethynyl)-3-ethyl-2-phenylisoquinolin-1-one
• SMILES: C=CCNc1c(C(N)=O)c(N)nn1C.CCc1cc2cccc(C#CC3CCCCC3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C25H25NO.C8H13N5O/c1-2-22-18-21-13-9-12-20(17-16-19-10-5-3-6-11-19)24(21)25(27)26(22)23-14-7-4-8-15-23;1-3-4-11-8-5(7(10)14)6(9)12-13(8)2/h4,7-9,12-15,18-19H,2-3,5-6,10-11H2,1H3;3,11H,1,4H2,2H3,(H2,9,12)(H2,10,14)
• InChIKey: IBUCAGKNEATXMT-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 120.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;8-(2-cyclohexylethynyl)-3-ethyl-2-phenylisoquinolin-1-one?

The IUPAC name of 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;8-(2-cyclohexylethynyl)-3-ethyl-2-phenylisoquinolin-1-one (CID 144926622) is 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;8-(2-cyclohexylethynyl)-3-ethyl-2-phenylisoquinolin-1-one.

What is the SMILES notation for 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;8-(2-cyclohexylethynyl)-3-ethyl-2-phenylisoquinolin-1-one?

The canonical SMILES for 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;8-(2-cyclohexylethynyl)-3-ethyl-2-phenylisoquinolin-1-one is C=CCNc1c(C(N)=O)c(N)nn1C.CCc1cc2cccc(C#CC3CCCCC3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;8-(2-cyclohexylethynyl)-3-ethyl-2-phenylisoquinolin-1-one?

The InChIKey is IBUCAGKNEATXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO.C8H13N5O/c1-2-22-18-21-13-9-12-20(17-16-19-10-5-3-6-11-19)24(21)25(27)26(22)23-14-7-4-8-15-23;1-3-4-11-8-5(7(10)14)6(9)12-13(8)2/h4,7-9,12-15,18-19H,2-3,5-6,10-11H2,1H3;3,11H,1,4H2,2H3,(H2,9,12)(H2,10,14).

What are the key properties of 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;8-(2-cyclohexylethynyl)-3-ethyl-2-phenylisoquinolin-1-one?

3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;8-(2-cyclohexylethynyl)-3-ethyl-2-phenylisoquinolin-1-one has a molecular weight of 550.71 g/mol, XLogP of 5.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;8-(2-cyclohexylethynyl)-3-ethyl-2-phenylisoquinolin-1-one is sourced from PubChem (CID 144926622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).