9H-fluoren-9-ylmethyl N-[4-[1-(2-nitrophenyl)pyrazol-4-yl]but-3-enyl]carbamate

C28H24N4O4 — CID 170493248

About 9H-fluoren-9-ylmethyl N-[4-[1-(2-nitrophenyl)pyrazol-4-yl]but-3-enyl]carbamate

9H-fluoren-9-ylmethyl N-[4-[1-(2-nitrophenyl)pyrazol-4-yl]but-3-enyl]carbamate (PubChem CID 170493248) has the molecular formula C28H24N4O4 and a molecular weight of 480.52 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[1-(2-nitrophenyl)pyrazol-4-yl]but-3-enyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[4-[1-(2-nitrophenyl)pyrazol-4-yl]but-3-enyl]carbamate
• PubChem CID: 170493248
• Molecular Formula: C28H24N4O4
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.18
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[4-[1-(2-nitrophenyl)pyrazol-4-yl]but-3-enyl]carbamate
• SMILES: O=C(NCCC=Cc1cnn(-c2ccccc2[N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C28H24N4O4/c33-28(36-19-25-23-12-3-1-10-21(23)22-11-2-4-13-24(22)25)29-16-8-7-9-20-17-30-31(18-20)26-14-5-6-15-27(26)32(34)35/h1-7,9-15,17-18,25H,8,16,19H2,(H,29,33)
• InChIKey: DMAPLGFIJDOMRZ-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[1-(2-nitrophenyl)pyrazol-4-yl]but-3-enyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[1-(2-nitrophenyl)pyrazol-4-yl]but-3-enyl]carbamate (CID 170493248) is 9H-fluoren-9-ylmethyl N-[4-[1-(2-nitrophenyl)pyrazol-4-yl]but-3-enyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[1-(2-nitrophenyl)pyrazol-4-yl]but-3-enyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[1-(2-nitrophenyl)pyrazol-4-yl]but-3-enyl]carbamate is O=C(NCCC=Cc1cnn(-c2ccccc2[N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[1-(2-nitrophenyl)pyrazol-4-yl]but-3-enyl]carbamate?

The InChIKey is DMAPLGFIJDOMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4/c33-28(36-19-25-23-12-3-1-10-21(23)22-11-2-4-13-24(22)25)29-16-8-7-9-20-17-30-31(18-20)26-14-5-6-15-27(26)32(34)35/h1-7,9-15,17-18,25H,8,16,19H2,(H,29,33).

What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[1-(2-nitrophenyl)pyrazol-4-yl]but-3-enyl]carbamate?

9H-fluoren-9-ylmethyl N-[4-[1-(2-nitrophenyl)pyrazol-4-yl]but-3-enyl]carbamate has a molecular weight of 480.52 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[4-[1-(2-nitrophenyl)pyrazol-4-yl]but-3-enyl]carbamate is sourced from PubChem (CID 170493248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).