N-[(Z)-1-naphthalen-2-ylethylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide

C30H34N4O2 — CID 6003175

About N-[(Z)-1-naphthalen-2-ylethylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide

N-[(Z)-1-naphthalen-2-ylethylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 6003175) has the molecular formula C30H34N4O2 and a molecular weight of 482.63 g/mol. Its IUPAC name is N-[(Z)-1-naphthalen-2-ylethylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-1-naphthalen-2-ylethylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide
• PubChem CID: 6003175
• Molecular Formula: C30H34N4O2
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.27
• IUPAC Name: N-[(Z)-1-naphthalen-2-ylethylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide
• SMILES: CCCCCCCCOc1ccc(-c2cc(C(=O)N/N=C(/C)c3ccc4ccccc4c3)[nH]n2)cc1
• InChI: InChI=1S/C30H34N4O2/c1-3-4-5-6-7-10-19-36-27-17-15-24(16-18-27)28-21-29(33-32-28)30(35)34-31-22(2)25-14-13-23-11-8-9-12-26(23)20-25/h8-9,11-18,20-21H,3-7,10,19H2,1-2H3,(H,32,33)(H,34,35)/b31-22-
• InChIKey: IMGRXILCRZMGET-VAMRJTSQSA-N
• XLogP: 7.12
• TPSA: 79.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.63
LogP ≤ 5	7.12
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)-1-naphthalen-2-ylethylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide?

The IUPAC name of N-[(Z)-1-naphthalen-2-ylethylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide (CID 6003175) is N-[(Z)-1-naphthalen-2-ylethylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide.

What is the SMILES notation for N-[(Z)-1-naphthalen-2-ylethylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide?

The canonical SMILES for N-[(Z)-1-naphthalen-2-ylethylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide is CCCCCCCCOc1ccc(-c2cc(C(=O)N/N=C(/C)c3ccc4ccccc4c3)[nH]n2)cc1.

What is the InChIKey of N-[(Z)-1-naphthalen-2-ylethylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide?

The InChIKey is IMGRXILCRZMGET-VAMRJTSQSA-N. The full InChI is InChI=1S/C30H34N4O2/c1-3-4-5-6-7-10-19-36-27-17-15-24(16-18-27)28-21-29(33-32-28)30(35)34-31-22(2)25-14-13-23-11-8-9-12-26(23)20-25/h8-9,11-18,20-21H,3-7,10,19H2,1-2H3,(H,32,33)(H,34,35)/b31-22-.

What are the key properties of N-[(Z)-1-naphthalen-2-ylethylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide?

N-[(Z)-1-naphthalen-2-ylethylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 482.63 g/mol, XLogP of 7.12, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-naphthalen-2-ylethylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6003175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).