(E)-3-(1,3-diphenylpyrazol-4-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

C26H17N5O — CID 135765506

About (E)-3-(1,3-diphenylpyrazol-4-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

(E)-3-(1,3-diphenylpyrazol-4-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (PubChem CID 135765506) has the molecular formula C26H17N5O and a molecular weight of 415.46 g/mol. Its IUPAC name is (E)-3-(1,3-diphenylpyrazol-4-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-(1,3-diphenylpyrazol-4-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
• PubChem CID: 135765506
• Molecular Formula: C26H17N5O
• Molecular Weight: 415.46 g/mol
• Exact Mass: 415.14
• IUPAC Name: (E)-3-(1,3-diphenylpyrazol-4-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
• SMILES: N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C26H17N5O/c27-16-19(25-28-23-14-8-7-13-22(23)26(32)29-25)15-20-17-31(21-11-5-2-6-12-21)30-24(20)18-9-3-1-4-10-18/h1-15,17H,(H,28,29,32)/b19-15+
• InChIKey: DCJHRUPTPTVUCS-XDJHFCHBSA-N
• XLogP: 4.84
• TPSA: 87.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.46
LogP ≤ 5	4.84
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)-3-(1,3-diphenylpyrazol-4-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?

The IUPAC name of (E)-3-(1,3-diphenylpyrazol-4-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (CID 135765506) is (E)-3-(1,3-diphenylpyrazol-4-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-(1,3-diphenylpyrazol-4-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?

The canonical SMILES for (E)-3-(1,3-diphenylpyrazol-4-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2c(=O)[nH]1.

What is the InChIKey of (E)-3-(1,3-diphenylpyrazol-4-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?

The InChIKey is DCJHRUPTPTVUCS-XDJHFCHBSA-N. The full InChI is InChI=1S/C26H17N5O/c27-16-19(25-28-23-14-8-7-13-22(23)26(32)29-25)15-20-17-31(21-11-5-2-6-12-21)30-24(20)18-9-3-1-4-10-18/h1-15,17H,(H,28,29,32)/b19-15+.

What are the key properties of (E)-3-(1,3-diphenylpyrazol-4-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?

(E)-3-(1,3-diphenylpyrazol-4-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile has a molecular weight of 415.46 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(1,3-diphenylpyrazol-4-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 135765506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).