5-nitro-3-[N-[4-[(5-oxo-1H-pyrazol-2-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one

C25H19N5O4 — CID 57102702

About 5-nitro-3-[N-[4-[(5-oxo-1H-pyrazol-2-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one

5-nitro-3-[N-[4-[(5-oxo-1H-pyrazol-2-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one (PubChem CID 57102702) has the molecular formula C25H19N5O4 and a molecular weight of 453.46 g/mol. Its IUPAC name is 5-nitro-3-[N-[4-[(5-oxo-1H-pyrazol-2-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one.

Molecular Properties

• Compound Name: 5-nitro-3-[N-[4-[(5-oxo-1H-pyrazol-2-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
• PubChem CID: 57102702
• Molecular Formula: C25H19N5O4
• Molecular Weight: 453.46 g/mol
• Exact Mass: 453.14
• IUPAC Name: 5-nitro-3-[N-[4-[(5-oxo-1H-pyrazol-2-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
• SMILES: O=C1Nc2ccc([N+](=O)[O-])cc2C1/C(=N/c1ccc(Cn2ccc(=O)[nH]2)cc1)c1ccccc1
• InChI: InChI=1S/C25H19N5O4/c31-22-12-13-29(28-22)15-16-6-8-18(9-7-16)26-24(17-4-2-1-3-5-17)23-20-14-19(30(33)34)10-11-21(20)27-25(23)32/h1-14,23H,15H2,(H,27,32)(H,28,31)/b26-24+
• InChIKey: RPWSPJBRXFQQLE-SHHOIMCASA-N
• XLogP: 3.99
• TPSA: 122.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.46
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 5-nitro-3-[N-[4-[(5-oxo-1H-pyrazol-2-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one?

The IUPAC name of 5-nitro-3-[N-[4-[(5-oxo-1H-pyrazol-2-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one (CID 57102702) is 5-nitro-3-[N-[4-[(5-oxo-1H-pyrazol-2-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one.

What is the SMILES notation for 5-nitro-3-[N-[4-[(5-oxo-1H-pyrazol-2-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one?

The canonical SMILES for 5-nitro-3-[N-[4-[(5-oxo-1H-pyrazol-2-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one is O=C1Nc2ccc([N+](=O)[O-])cc2C1/C(=N/c1ccc(Cn2ccc(=O)[nH]2)cc1)c1ccccc1.

What is the InChIKey of 5-nitro-3-[N-[4-[(5-oxo-1H-pyrazol-2-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one?

The InChIKey is RPWSPJBRXFQQLE-SHHOIMCASA-N. The full InChI is InChI=1S/C25H19N5O4/c31-22-12-13-29(28-22)15-16-6-8-18(9-7-16)26-24(17-4-2-1-3-5-17)23-20-14-19(30(33)34)10-11-21(20)27-25(23)32/h1-14,23H,15H2,(H,27,32)(H,28,31)/b26-24+.

What are the key properties of 5-nitro-3-[N-[4-[(5-oxo-1H-pyrazol-2-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one?

5-nitro-3-[N-[4-[(5-oxo-1H-pyrazol-2-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one has a molecular weight of 453.46 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-nitro-3-[N-[4-[(5-oxo-1H-pyrazol-2-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 57102702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).