(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]prop-2-enenitrile

C29H21N5O2 — CID 135534124

About (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]prop-2-enenitrile

(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]prop-2-enenitrile (PubChem CID 135534124) has the molecular formula C29H21N5O2 and a molecular weight of 471.52 g/mol. Its IUPAC name is (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]prop-2-enenitrile
• PubChem CID: 135534124
• Molecular Formula: C29H21N5O2
• Molecular Weight: 471.52 g/mol
• Exact Mass: 471.17
• IUPAC Name: (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]prop-2-enenitrile
• SMILES: C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)c2nc3ccccc3c(=O)[nH]2)cc1
• InChI: InChI=1S/C29H21N5O2/c1-2-16-36-24-14-12-20(13-15-24)27-22(19-34(33-27)23-8-4-3-5-9-23)17-21(18-30)28-31-26-11-7-6-10-25(26)29(35)32-28/h2-15,17,19H,1,16H2,(H,31,32,35)/b21-17+
• InChIKey: KAKQYXIOTDTULE-HEHNFIMWSA-N
• XLogP: 5.40
• TPSA: 96.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.52
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]prop-2-enenitrile?

The IUPAC name of (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]prop-2-enenitrile (CID 135534124) is (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]prop-2-enenitrile.

What is the SMILES notation for (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]prop-2-enenitrile?

The canonical SMILES for (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]prop-2-enenitrile is C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)c2nc3ccccc3c(=O)[nH]2)cc1.

What is the InChIKey of (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]prop-2-enenitrile?

The InChIKey is KAKQYXIOTDTULE-HEHNFIMWSA-N. The full InChI is InChI=1S/C29H21N5O2/c1-2-16-36-24-14-12-20(13-15-24)27-22(19-34(33-27)23-8-4-3-5-9-23)17-21(18-30)28-31-26-11-7-6-10-25(26)29(35)32-28/h2-15,17,19H,1,16H2,(H,31,32,35)/b21-17+.

What are the key properties of (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]prop-2-enenitrile?

(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]prop-2-enenitrile has a molecular weight of 471.52 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 135534124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).