1,4-dimethyl-5-N-prop-2-enylpyrazole-3,5-diamine;N-[1-[8-[2-(3-methylimidazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]formamide

C32H34N8O2 — CID 144927184

About 1,4-dimethyl-5-N-prop-2-enylpyrazole-3,5-diamine;N-[1-[8-[2-(3-methylimidazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]formamide

1,4-dimethyl-5-N-prop-2-enylpyrazole-3,5-diamine;N-[1-[8-[2-(3-methylimidazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]formamide (PubChem CID 144927184) has the molecular formula C32H34N8O2 and a molecular weight of 562.68 g/mol. Its IUPAC name is 1,4-dimethyl-5-N-prop-2-enylpyrazole-3,5-diamine;N-[1-[8-[2-(3-methylimidazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]formamide.

Molecular Properties

• Compound Name: 1,4-dimethyl-5-N-prop-2-enylpyrazole-3,5-diamine;N-[1-[8-[2-(3-methylimidazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]formamide
• PubChem CID: 144927184
• Molecular Formula: C32H34N8O2
• Molecular Weight: 562.68 g/mol
• Exact Mass: 562.28
• IUPAC Name: 1,4-dimethyl-5-N-prop-2-enylpyrazole-3,5-diamine;N-[1-[8-[2-(3-methylimidazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]formamide
• SMILES: C=CCNc1c(C)c(N)nn1C.CC(NC=O)c1cc2cccc(C#Cc3cncn3C)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C24H20N4O2.C8H14N4/c1-17(26-16-29)22-13-19-8-6-7-18(11-12-21-14-25-15-27(21)2)23(19)24(30)28(22)20-9-4-3-5-10-20;1-4-5-10-8-6(2)7(9)11-12(8)3/h3-10,13-17H,1-2H3,(H,26,29);4,10H,1,5H2,2-3H3,(H2,9,11)
• InChIKey: DPRNEKSGCURPRV-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 124.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.68
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-5-N-prop-2-enylpyrazole-3,5-diamine;N-[1-[8-[2-(3-methylimidazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]formamide?

The IUPAC name of 1,4-dimethyl-5-N-prop-2-enylpyrazole-3,5-diamine;N-[1-[8-[2-(3-methylimidazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]formamide (CID 144927184) is 1,4-dimethyl-5-N-prop-2-enylpyrazole-3,5-diamine;N-[1-[8-[2-(3-methylimidazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]formamide.

What is the SMILES notation for 1,4-dimethyl-5-N-prop-2-enylpyrazole-3,5-diamine;N-[1-[8-[2-(3-methylimidazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]formamide?

The canonical SMILES for 1,4-dimethyl-5-N-prop-2-enylpyrazole-3,5-diamine;N-[1-[8-[2-(3-methylimidazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]formamide is C=CCNc1c(C)c(N)nn1C.CC(NC=O)c1cc2cccc(C#Cc3cncn3C)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 1,4-dimethyl-5-N-prop-2-enylpyrazole-3,5-diamine;N-[1-[8-[2-(3-methylimidazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]formamide?

The InChIKey is DPRNEKSGCURPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2.C8H14N4/c1-17(26-16-29)22-13-19-8-6-7-18(11-12-21-14-25-15-27(21)2)23(19)24(30)28(22)20-9-4-3-5-10-20;1-4-5-10-8-6(2)7(9)11-12(8)3/h3-10,13-17H,1-2H3,(H,26,29);4,10H,1,5H2,2-3H3,(H2,9,11).

What are the key properties of 1,4-dimethyl-5-N-prop-2-enylpyrazole-3,5-diamine;N-[1-[8-[2-(3-methylimidazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]formamide?

1,4-dimethyl-5-N-prop-2-enylpyrazole-3,5-diamine;N-[1-[8-[2-(3-methylimidazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]formamide has a molecular weight of 562.68 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dimethyl-5-N-prop-2-enylpyrazole-3,5-diamine;N-[1-[8-[2-(3-methylimidazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]formamide is sourced from PubChem (CID 144927184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).