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

C23H14Cl2F3N5O — CID 137037584

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

4-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide (PubChem CID 137037584) has the molecular formula C23H14Cl2F3N5O and a molecular weight of 504.30 g/mol. Its IUPAC name is 4-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
• PubChem CID: 137037584
• Molecular Formula: C23H14Cl2F3N5O
• Molecular Weight: 504.30 g/mol
• Exact Mass: 503.05
• IUPAC Name: 4-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
• SMILES: O=C(N/C(=N\c1cc(-c2ccc(F)cc2)[nH]n1)Nc1cc(F)cc(Cl)c1)c1ccc(Cl)c(F)c1
• InChI: InChI=1S/C23H14Cl2F3N5O/c24-14-8-16(27)10-17(9-14)29-23(31-22(34)13-3-6-18(25)19(28)7-13)30-21-11-20(32-33-21)12-1-4-15(26)5-2-12/h1-11H,(H3,29,30,31,32,33,34)
• InChIKey: OBFHXGKVHDGXRN-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 82.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.30
LogP ≤ 5	6.33
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 4-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide?

The IUPAC name of 4-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide (CID 137037584) is 4-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide.

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

The canonical SMILES for 4-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide is O=C(N/C(=N\c1cc(-c2ccc(F)cc2)[nH]n1)Nc1cc(F)cc(Cl)c1)c1ccc(Cl)c(F)c1.

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

The InChIKey is OBFHXGKVHDGXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2F3N5O/c24-14-8-16(27)10-17(9-14)29-23(31-22(34)13-3-6-18(25)19(28)7-13)30-21-11-20(32-33-21)12-1-4-15(26)5-2-12/h1-11H,(H3,29,30,31,32,33,34).

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

4-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide has a molecular weight of 504.30 g/mol, XLogP of 6.33, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide is sourced from PubChem (CID 137037584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).