tert-butyl N-[[7-[5-(5-chloro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate

C29H25ClN6O3 — CID 156656197

About tert-butyl N-[[7-[5-(5-chloro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate

tert-butyl N-[[7-[5-(5-chloro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate (PubChem CID 156656197) has the molecular formula C29H25ClN6O3 and a molecular weight of 541.01 g/mol. Its IUPAC name is tert-butyl N-[[7-[5-(5-chloro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[7-[5-(5-chloro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate
• PubChem CID: 156656197
• Molecular Formula: C29H25ClN6O3
• Molecular Weight: 541.01 g/mol
• Exact Mass: 540.17
• IUPAC Name: tert-butyl N-[[7-[5-(5-chloro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate
• SMILES: [C-]#[N+]c1c(-c2c(-c3ccc4c(=O)[nH]nc(CNC(=O)OC(C)(C)C)c4c3)cnn2C)ccc2c(Cl)cccc12
• InChI: InChI=1S/C29H25ClN6O3/c1-29(2,3)39-28(38)32-15-24-21-13-16(9-10-19(21)27(37)35-34-24)22-14-33-36(5)26(22)20-12-11-17-18(25(20)31-4)7-6-8-23(17)30/h6-14H,15H2,1-3,5H3,(H,32,38)(H,35,37)
• InChIKey: DJNAEKVHQWVEKB-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 106.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.01
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[7-[5-(5-chloro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[7-[5-(5-chloro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate (CID 156656197) is tert-butyl N-[[7-[5-(5-chloro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[7-[5-(5-chloro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[7-[5-(5-chloro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate is [C-]#[N+]c1c(-c2c(-c3ccc4c(=O)[nH]nc(CNC(=O)OC(C)(C)C)c4c3)cnn2C)ccc2c(Cl)cccc12.

What is the InChIKey of tert-butyl N-[[7-[5-(5-chloro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate?

The InChIKey is DJNAEKVHQWVEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN6O3/c1-29(2,3)39-28(38)32-15-24-21-13-16(9-10-19(21)27(37)35-34-24)22-14-33-36(5)26(22)20-12-11-17-18(25(20)31-4)7-6-8-23(17)30/h6-14H,15H2,1-3,5H3,(H,32,38)(H,35,37).

What are the key properties of tert-butyl N-[[7-[5-(5-chloro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate?

tert-butyl N-[[7-[5-(5-chloro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate has a molecular weight of 541.01 g/mol, XLogP of 6.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[7-[5-(5-chloro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate is sourced from PubChem (CID 156656197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).