N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide

C25H28ClFN4O2 — CID 6017149

About N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide

N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 6017149) has the molecular formula C25H28ClFN4O2 and a molecular weight of 470.98 g/mol. Its IUPAC name is N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide
• PubChem CID: 6017149
• Molecular Formula: C25H28ClFN4O2
• Molecular Weight: 470.98 g/mol
• Exact Mass: 470.19
• IUPAC Name: N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide
• SMILES: CCCCCCCCOc1ccc(-c2cc(C(=O)N/N=C\c3c(F)cccc3Cl)[nH]n2)cc1
• InChI: InChI=1S/C25H28ClFN4O2/c1-2-3-4-5-6-7-15-33-19-13-11-18(12-14-19)23-16-24(30-29-23)25(32)31-28-17-20-21(26)9-8-10-22(20)27/h8-14,16-17H,2-7,15H2,1H3,(H,29,30)(H,31,32)/b28-17-
• InChIKey: KKEUGCQDYQEHSG-QRQIAZFYSA-N
• XLogP: 6.37
• TPSA: 79.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.98
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide?

The IUPAC name of N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide (CID 6017149) is N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide.

What is the SMILES notation for N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide?

The canonical SMILES for N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide is CCCCCCCCOc1ccc(-c2cc(C(=O)N/N=C\c3c(F)cccc3Cl)[nH]n2)cc1.

What is the InChIKey of N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide?

The InChIKey is KKEUGCQDYQEHSG-QRQIAZFYSA-N. The full InChI is InChI=1S/C25H28ClFN4O2/c1-2-3-4-5-6-7-15-33-19-13-11-18(12-14-19)23-16-24(30-29-23)25(32)31-28-17-20-21(26)9-8-10-22(20)27/h8-14,16-17H,2-7,15H2,1H3,(H,29,30)(H,31,32)/b28-17-.

What are the key properties of N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide?

N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 470.98 g/mol, XLogP of 6.37, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6017149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).