(E)-3-[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]-2-isocyanoprop-2-enenitrile

C25H23ClN4O — CID 154601009

About (E)-3-[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]-2-isocyanoprop-2-enenitrile

(E)-3-[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]-2-isocyanoprop-2-enenitrile (PubChem CID 154601009) has the molecular formula C25H23ClN4O and a molecular weight of 430.94 g/mol. Its IUPAC name is (E)-3-[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]-2-isocyanoprop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]-2-isocyanoprop-2-enenitrile
• PubChem CID: 154601009
• Molecular Formula: C25H23ClN4O
• Molecular Weight: 430.94 g/mol
• Exact Mass: 430.16
• IUPAC Name: (E)-3-[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]-2-isocyanoprop-2-enenitrile
• SMILES: [C-]#[N+]/C(C#N)=C/c1cn(-c2ccc(Cl)cc2)nc1-c1ccc(OCCCCCC)cc1
• InChI: InChI=1S/C25H23ClN4O/c1-3-4-5-6-15-31-24-13-7-19(8-14-24)25-20(16-22(17-27)28-2)18-30(29-25)23-11-9-21(26)10-12-23/h7-14,16,18H,3-6,15H2,1H3/b22-16+
• InChIKey: ZXOGRUGZLBEPKG-CJLVFECKSA-N
• XLogP: 6.94
• TPSA: 55.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.94
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]-2-isocyanoprop-2-enenitrile?

The IUPAC name of (E)-3-[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]-2-isocyanoprop-2-enenitrile (CID 154601009) is (E)-3-[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]-2-isocyanoprop-2-enenitrile.

What is the SMILES notation for (E)-3-[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]-2-isocyanoprop-2-enenitrile?

The canonical SMILES for (E)-3-[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]-2-isocyanoprop-2-enenitrile is [C-]#[N+]/C(C#N)=C/c1cn(-c2ccc(Cl)cc2)nc1-c1ccc(OCCCCCC)cc1.

What is the InChIKey of (E)-3-[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]-2-isocyanoprop-2-enenitrile?

The InChIKey is ZXOGRUGZLBEPKG-CJLVFECKSA-N. The full InChI is InChI=1S/C25H23ClN4O/c1-3-4-5-6-15-31-24-13-7-19(8-14-24)25-20(16-22(17-27)28-2)18-30(29-25)23-11-9-21(26)10-12-23/h7-14,16,18H,3-6,15H2,1H3/b22-16+.

What are the key properties of (E)-3-[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]-2-isocyanoprop-2-enenitrile?

(E)-3-[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]-2-isocyanoprop-2-enenitrile has a molecular weight of 430.94 g/mol, XLogP of 6.94, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]-2-isocyanoprop-2-enenitrile is sourced from PubChem (CID 154601009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).