4-hydroxy-3-[4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]chromen-2-one

C34H24N4O5 — CID 139216314

About 4-hydroxy-3-[4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]chromen-2-one

4-hydroxy-3-[4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]chromen-2-one (PubChem CID 139216314) has the molecular formula C34H24N4O5 and a molecular weight of 568.59 g/mol. Its IUPAC name is 4-hydroxy-3-[4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]chromen-2-one.

Molecular Properties

• Compound Name: 4-hydroxy-3-[4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]chromen-2-one
• PubChem CID: 139216314
• Molecular Formula: C34H24N4O5
• Molecular Weight: 568.59 g/mol
• Exact Mass: 568.17
• IUPAC Name: 4-hydroxy-3-[4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]chromen-2-one
• SMILES: O=c1oc2ccccc2c(O)c1C1=Nc2ccccc2CC(c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)C1
• InChI: InChI=1S/C34H24N4O5/c39-33-26-11-5-7-13-30(26)43-34(40)31(33)29-19-23(18-22-8-4-6-12-28(22)35-29)27-20-37(24-9-2-1-3-10-24)36-32(27)21-14-16-25(17-15-21)38(41)42/h1-17,20,23,39H,18-19H2
• InChIKey: ZITRBYUMEAAYBG-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 123.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.59
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', '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 4-hydroxy-3-[4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]chromen-2-one?

The IUPAC name of 4-hydroxy-3-[4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]chromen-2-one (CID 139216314) is 4-hydroxy-3-[4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]chromen-2-one.

What is the SMILES notation for 4-hydroxy-3-[4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]chromen-2-one?

The canonical SMILES for 4-hydroxy-3-[4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]chromen-2-one is O=c1oc2ccccc2c(O)c1C1=Nc2ccccc2CC(c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)C1.

What is the InChIKey of 4-hydroxy-3-[4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]chromen-2-one?

The InChIKey is ZITRBYUMEAAYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N4O5/c39-33-26-11-5-7-13-30(26)43-34(40)31(33)29-19-23(18-22-8-4-6-12-28(22)35-29)27-20-37(24-9-2-1-3-10-24)36-32(27)21-14-16-25(17-15-21)38(41)42/h1-17,20,23,39H,18-19H2.

What are the key properties of 4-hydroxy-3-[4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]chromen-2-one?

4-hydroxy-3-[4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]chromen-2-one has a molecular weight of 568.59 g/mol, XLogP of 7.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3-[4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]chromen-2-one is sourced from PubChem (CID 139216314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).