2-chloro-N-[2-[(3-fluoro-4-pyrazol-1-ylphenyl)carbamoyl]phenyl]-4-nitrobenzamide

C23H15ClFN5O4 — CID 55818987

About 2-chloro-N-[2-[(3-fluoro-4-pyrazol-1-ylphenyl)carbamoyl]phenyl]-4-nitrobenzamide

2-chloro-N-[2-[(3-fluoro-4-pyrazol-1-ylphenyl)carbamoyl]phenyl]-4-nitrobenzamide (PubChem CID 55818987) has the molecular formula C23H15ClFN5O4 and a molecular weight of 479.86 g/mol. Its IUPAC name is 2-chloro-N-[2-[(3-fluoro-4-pyrazol-1-ylphenyl)carbamoyl]phenyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[(3-fluoro-4-pyrazol-1-ylphenyl)carbamoyl]phenyl]-4-nitrobenzamide
• PubChem CID: 55818987
• Molecular Formula: C23H15ClFN5O4
• Molecular Weight: 479.86 g/mol
• Exact Mass: 479.08
• IUPAC Name: 2-chloro-N-[2-[(3-fluoro-4-pyrazol-1-ylphenyl)carbamoyl]phenyl]-4-nitrobenzamide
• SMILES: O=C(Nc1ccccc1C(=O)Nc1ccc(-n2cccn2)c(F)c1)c1ccc([N+](=O)[O-])cc1Cl
• InChI: InChI=1S/C23H15ClFN5O4/c24-18-13-15(30(33)34)7-8-16(18)22(31)28-20-5-2-1-4-17(20)23(32)27-14-6-9-21(19(25)12-14)29-11-3-10-26-29/h1-13H,(H,27,32)(H,28,31)
• InChIKey: KHLWDCOBHKNSKO-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 119.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.86
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
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 2-chloro-N-[2-[(3-fluoro-4-pyrazol-1-ylphenyl)carbamoyl]phenyl]-4-nitrobenzamide?

The IUPAC name of 2-chloro-N-[2-[(3-fluoro-4-pyrazol-1-ylphenyl)carbamoyl]phenyl]-4-nitrobenzamide (CID 55818987) is 2-chloro-N-[2-[(3-fluoro-4-pyrazol-1-ylphenyl)carbamoyl]phenyl]-4-nitrobenzamide.

What is the SMILES notation for 2-chloro-N-[2-[(3-fluoro-4-pyrazol-1-ylphenyl)carbamoyl]phenyl]-4-nitrobenzamide?

The canonical SMILES for 2-chloro-N-[2-[(3-fluoro-4-pyrazol-1-ylphenyl)carbamoyl]phenyl]-4-nitrobenzamide is O=C(Nc1ccccc1C(=O)Nc1ccc(-n2cccn2)c(F)c1)c1ccc([N+](=O)[O-])cc1Cl.

What is the InChIKey of 2-chloro-N-[2-[(3-fluoro-4-pyrazol-1-ylphenyl)carbamoyl]phenyl]-4-nitrobenzamide?

The InChIKey is KHLWDCOBHKNSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClFN5O4/c24-18-13-15(30(33)34)7-8-16(18)22(31)28-20-5-2-1-4-17(20)23(32)27-14-6-9-21(19(25)12-14)29-11-3-10-26-29/h1-13H,(H,27,32)(H,28,31).

What are the key properties of 2-chloro-N-[2-[(3-fluoro-4-pyrazol-1-ylphenyl)carbamoyl]phenyl]-4-nitrobenzamide?

2-chloro-N-[2-[(3-fluoro-4-pyrazol-1-ylphenyl)carbamoyl]phenyl]-4-nitrobenzamide has a molecular weight of 479.86 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[(3-fluoro-4-pyrazol-1-ylphenyl)carbamoyl]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 55818987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).