(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enenitrile

C29H23N5O — CID 135602659

About (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enenitrile

(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enenitrile (PubChem CID 135602659) has the molecular formula C29H23N5O and a molecular weight of 457.54 g/mol. Its IUPAC name is (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enenitrile
• PubChem CID: 135602659
• Molecular Formula: C29H23N5O
• Molecular Weight: 457.54 g/mol
• Exact Mass: 457.19
• IUPAC Name: (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enenitrile
• SMILES: Cc1cc(C)c(-c2nn(-c3ccccc3)cc2/C=C(\C#N)c2nc3ccccc3c(=O)[nH]2)c(C)c1
• InChI: InChI=1S/C29H23N5O/c1-18-13-19(2)26(20(3)14-18)27-22(17-34(33-27)23-9-5-4-6-10-23)15-21(16-30)28-31-25-12-8-7-11-24(25)29(35)32-28/h4-15,17H,1-3H3,(H,31,32,35)/b21-15+
• InChIKey: XRTLOCZUBPMQMA-RCCKNPSSSA-N
• XLogP: 5.77
• TPSA: 87.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.54
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enenitrile?

The IUPAC name of (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enenitrile (CID 135602659) is (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enenitrile.

What is the SMILES notation for (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enenitrile?

The canonical SMILES for (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enenitrile is Cc1cc(C)c(-c2nn(-c3ccccc3)cc2/C=C(\C#N)c2nc3ccccc3c(=O)[nH]2)c(C)c1.

What is the InChIKey of (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enenitrile?

The InChIKey is XRTLOCZUBPMQMA-RCCKNPSSSA-N. The full InChI is InChI=1S/C29H23N5O/c1-18-13-19(2)26(20(3)14-18)27-22(17-34(33-27)23-9-5-4-6-10-23)15-21(16-30)28-31-25-12-8-7-11-24(25)29(35)32-28/h4-15,17H,1-3H3,(H,31,32,35)/b21-15+.

What are the key properties of (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enenitrile?

(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enenitrile has a molecular weight of 457.54 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 135602659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).