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

C33H23N5O2 — CID 135602751

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

(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile (PubChem CID 135602751) has the molecular formula C33H23N5O2 and a molecular weight of 521.58 g/mol. Its IUPAC name is (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile
• PubChem CID: 135602751
• Molecular Formula: C33H23N5O2
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.19
• IUPAC Name: (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile
• SMILES: N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C33H23N5O2/c34-20-25(32-35-30-14-8-7-13-29(30)33(39)36-32)19-26-21-38(27-11-5-2-6-12-27)37-31(26)24-15-17-28(18-16-24)40-22-23-9-3-1-4-10-23/h1-19,21H,22H2,(H,35,36,39)/b25-19+
• InChIKey: XJUNFPHIAARXGV-NCELDCMTSA-N
• XLogP: 6.42
• TPSA: 96.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile?

The IUPAC name of (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile (CID 135602751) is (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(4-phenylmethoxyphenyl)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-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile?

The canonical SMILES for (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile is N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)c1nc2ccccc2c(=O)[nH]1.

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

The InChIKey is XJUNFPHIAARXGV-NCELDCMTSA-N. The full InChI is InChI=1S/C33H23N5O2/c34-20-25(32-35-30-14-8-7-13-29(30)33(39)36-32)19-26-21-38(27-11-5-2-6-12-27)37-31(26)24-15-17-28(18-16-24)40-22-23-9-3-1-4-10-23/h1-19,21H,22H2,(H,35,36,39)/b25-19+.

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

(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile has a molecular weight of 521.58 g/mol, XLogP of 6.42, 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-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 135602751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).