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

C27H22N4O4 — CID 169470552

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

9H-fluoren-9-ylmethyl N-[3-[1-(2-nitrophenyl)pyrazol-4-yl]prop-2-enyl]carbamate (PubChem CID 169470552) has the molecular formula C27H22N4O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-[1-(2-nitrophenyl)pyrazol-4-yl]prop-2-enyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[3-[1-(2-nitrophenyl)pyrazol-4-yl]prop-2-enyl]carbamate
• PubChem CID: 169470552
• Molecular Formula: C27H22N4O4
• Molecular Weight: 466.50 g/mol
• Exact Mass: 466.16
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[3-[1-(2-nitrophenyl)pyrazol-4-yl]prop-2-enyl]carbamate
• SMILES: O=C(NCC=Cc1cnn(-c2ccccc2[N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C27H22N4O4/c32-27(35-18-24-22-11-3-1-9-20(22)21-10-2-4-12-23(21)24)28-15-7-8-19-16-29-30(17-19)25-13-5-6-14-26(25)31(33)34/h1-14,16-17,24H,15,18H2,(H,28,32)
• InChIKey: TVSFRSGKKJDBSX-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.50
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[3-[1-(2-nitrophenyl)pyrazol-4-yl]prop-2-enyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[1-(2-nitrophenyl)pyrazol-4-yl]prop-2-enyl]carbamate (CID 169470552) is 9H-fluoren-9-ylmethyl N-[3-[1-(2-nitrophenyl)pyrazol-4-yl]prop-2-enyl]carbamate.

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

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

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

The InChIKey is TVSFRSGKKJDBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O4/c32-27(35-18-24-22-11-3-1-9-20(22)21-10-2-4-12-23(21)24)28-15-7-8-19-16-29-30(17-19)25-13-5-6-14-26(25)31(33)34/h1-14,16-17,24H,15,18H2,(H,28,32).

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

9H-fluoren-9-ylmethyl N-[3-[1-(2-nitrophenyl)pyrazol-4-yl]prop-2-enyl]carbamate has a molecular weight of 466.50 g/mol, XLogP of 5.33, 7 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-[3-[1-(2-nitrophenyl)pyrazol-4-yl]prop-2-enyl]carbamate is sourced from PubChem (CID 169470552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).