N-[N'-tert-butyl-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chloro-3-fluorobenzamide

C22H23ClFN5O — CID 123153520

About N-[N'-tert-butyl-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chloro-3-fluorobenzamide

N-[N'-tert-butyl-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chloro-3-fluorobenzamide (PubChem CID 123153520) has the molecular formula C22H23ClFN5O and a molecular weight of 427.91 g/mol. Its IUPAC name is N-[N'-tert-butyl-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chloro-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-[N'-tert-butyl-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chloro-3-fluorobenzamide
• PubChem CID: 123153520
• Molecular Formula: C22H23ClFN5O
• Molecular Weight: 427.91 g/mol
• Exact Mass: 427.16
• IUPAC Name: N-[N'-tert-butyl-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chloro-3-fluorobenzamide
• SMILES: Cc1ccc(-c2cc(N/C(=N\C(C)(C)C)NC(=O)c3ccc(Cl)c(F)c3)n[nH]2)cc1
• InChI: InChI=1S/C22H23ClFN5O/c1-13-5-7-14(8-6-13)18-12-19(29-28-18)25-21(27-22(2,3)4)26-20(30)15-9-10-16(23)17(24)11-15/h5-12H,1-4H3,(H3,25,26,27,28,29,30)
• InChIKey: HIFDLHUFJWWDRG-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 82.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.91
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[N'-tert-butyl-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chloro-3-fluorobenzamide?

The IUPAC name of N-[N'-tert-butyl-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chloro-3-fluorobenzamide (CID 123153520) is N-[N'-tert-butyl-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chloro-3-fluorobenzamide.

What is the SMILES notation for N-[N'-tert-butyl-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chloro-3-fluorobenzamide?

The canonical SMILES for N-[N'-tert-butyl-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chloro-3-fluorobenzamide is Cc1ccc(-c2cc(N/C(=N\C(C)(C)C)NC(=O)c3ccc(Cl)c(F)c3)n[nH]2)cc1.

What is the InChIKey of N-[N'-tert-butyl-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chloro-3-fluorobenzamide?

The InChIKey is HIFDLHUFJWWDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O/c1-13-5-7-14(8-6-13)18-12-19(29-28-18)25-21(27-22(2,3)4)26-20(30)15-9-10-16(23)17(24)11-15/h5-12H,1-4H3,(H3,25,26,27,28,29,30).

What are the key properties of N-[N'-tert-butyl-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chloro-3-fluorobenzamide?

N-[N'-tert-butyl-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chloro-3-fluorobenzamide has a molecular weight of 427.91 g/mol, XLogP of 5.17, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N'-tert-butyl-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chloro-3-fluorobenzamide is sourced from PubChem (CID 123153520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).