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

C32H36N6O2 — CID 144927141

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

3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;8-(2-cyclopentylethynyl)-3-ethyl-2-phenylisoquinolin-1-one (PubChem CID 144927141) has the molecular formula C32H36N6O2 and a molecular weight of 536.68 g/mol. Its IUPAC name is 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;8-(2-cyclopentylethynyl)-3-ethyl-2-phenylisoquinolin-1-one.

Molecular Properties

• Compound Name: 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;8-(2-cyclopentylethynyl)-3-ethyl-2-phenylisoquinolin-1-one
• PubChem CID: 144927141
• Molecular Formula: C32H36N6O2
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.29
• IUPAC Name: 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;8-(2-cyclopentylethynyl)-3-ethyl-2-phenylisoquinolin-1-one
• SMILES: C=CCNc1c(C(N)=O)c(N)nn1C.CCc1cc2cccc(C#CC3CCCC3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C24H23NO.C8H13N5O/c1-2-21-17-20-12-8-11-19(16-15-18-9-6-7-10-18)23(20)24(26)25(21)22-13-4-3-5-14-22;1-3-4-11-8-5(7(10)14)6(9)12-13(8)2/h3-5,8,11-14,17-18H,2,6-7,9-10H2,1H3;3,11H,1,4H2,2H3,(H2,9,12)(H2,10,14)
• InChIKey: GCALWZPPLUSCPS-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 120.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	4.79
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-cyclopentylethynyl)-3-ethyl-2-phenylisoquinolin-1-one?

The IUPAC name of 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;8-(2-cyclopentylethynyl)-3-ethyl-2-phenylisoquinolin-1-one (CID 144927141) is 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;8-(2-cyclopentylethynyl)-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-cyclopentylethynyl)-3-ethyl-2-phenylisoquinolin-1-one?

The canonical SMILES for 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;8-(2-cyclopentylethynyl)-3-ethyl-2-phenylisoquinolin-1-one is C=CCNc1c(C(N)=O)c(N)nn1C.CCc1cc2cccc(C#CC3CCCC3)c2c(=O)n1-c1ccccc1.

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

The InChIKey is GCALWZPPLUSCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO.C8H13N5O/c1-2-21-17-20-12-8-11-19(16-15-18-9-6-7-10-18)23(20)24(26)25(21)22-13-4-3-5-14-22;1-3-4-11-8-5(7(10)14)6(9)12-13(8)2/h3-5,8,11-14,17-18H,2,6-7,9-10H2,1H3;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-cyclopentylethynyl)-3-ethyl-2-phenylisoquinolin-1-one?

3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;8-(2-cyclopentylethynyl)-3-ethyl-2-phenylisoquinolin-1-one has a molecular weight of 536.68 g/mol, XLogP of 4.79, 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-cyclopentylethynyl)-3-ethyl-2-phenylisoquinolin-1-one is sourced from PubChem (CID 144927141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).