N-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide

C26H33N5O2 — CID 6381025

About N-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide

N-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 6381025) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is N-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide
• PubChem CID: 6381025
• Molecular Formula: C26H33N5O2
• Molecular Weight: 447.58 g/mol
• Exact Mass: 447.26
• IUPAC Name: N-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide
• SMILES: CCCCCCCCOc1ccc(-c2cc(C(=O)N/N=C(/C)c3ccc(N)cc3)[nH]n2)cc1
• InChI: InChI=1S/C26H33N5O2/c1-3-4-5-6-7-8-17-33-23-15-11-21(12-16-23)24-18-25(30-29-24)26(32)31-28-19(2)20-9-13-22(27)14-10-20/h9-16,18H,3-8,17,27H2,1-2H3,(H,29,30)(H,31,32)/b28-19-
• InChIKey: BFCOPCZJSPHRPX-USHMODERSA-N
• XLogP: 5.55
• TPSA: 105.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.58
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_anil(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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)-1-(4-aminophenyl)ethylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide?

The IUPAC name of N-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide (CID 6381025) is N-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide.

What is the SMILES notation for N-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide?

The canonical SMILES for N-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide is CCCCCCCCOc1ccc(-c2cc(C(=O)N/N=C(/C)c3ccc(N)cc3)[nH]n2)cc1.

What is the InChIKey of N-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide?

The InChIKey is BFCOPCZJSPHRPX-USHMODERSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-3-4-5-6-7-8-17-33-23-15-11-21(12-16-23)24-18-25(30-29-24)26(32)31-28-19(2)20-9-13-22(27)14-10-20/h9-16,18H,3-8,17,27H2,1-2H3,(H,29,30)(H,31,32)/b28-19-.

What are the key properties of N-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide?

N-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 447.58 g/mol, XLogP of 5.55, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6381025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).