4-ethyl-6-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one

C25H19N5O — CID 167692245

About 4-ethyl-6-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one

4-ethyl-6-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one (PubChem CID 167692245) has the molecular formula C25H19N5O and a molecular weight of 405.46 g/mol. Its IUPAC name is 4-ethyl-6-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-ethyl-6-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
• PubChem CID: 167692245
• Molecular Formula: C25H19N5O
• Molecular Weight: 405.46 g/mol
• Exact Mass: 405.16
• IUPAC Name: 4-ethyl-6-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
• SMILES: [C-]#[N+]c1c(-c2c(-c3ccc4c(=O)[nH]nc(CC)c4c3)cnn2C)ccc2ccccc12
• InChI: InChI=1S/C25H19N5O/c1-4-22-20-13-16(10-11-18(20)25(31)29-28-22)21-14-27-30(3)24(21)19-12-9-15-7-5-6-8-17(15)23(19)26-2/h5-14H,4H2,1,3H3,(H,29,31)
• InChIKey: UFGNTKIGFGQQEV-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 67.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.46
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?

The IUPAC name of 4-ethyl-6-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one (CID 167692245) is 4-ethyl-6-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one.

What is the SMILES notation for 4-ethyl-6-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?

The canonical SMILES for 4-ethyl-6-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one is [C-]#[N+]c1c(-c2c(-c3ccc4c(=O)[nH]nc(CC)c4c3)cnn2C)ccc2ccccc12.

What is the InChIKey of 4-ethyl-6-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?

The InChIKey is UFGNTKIGFGQQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O/c1-4-22-20-13-16(10-11-18(20)25(31)29-28-22)21-14-27-30(3)24(21)19-12-9-15-7-5-6-8-17(15)23(19)26-2/h5-14H,4H2,1,3H3,(H,29,31).

What are the key properties of 4-ethyl-6-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?

4-ethyl-6-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one has a molecular weight of 405.46 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-6-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one is sourced from PubChem (CID 167692245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).