(Z)-3-[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

C28H21N5O — CID 135650152

About (Z)-3-[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

(Z)-3-[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (PubChem CID 135650152) has the molecular formula C28H21N5O and a molecular weight of 443.51 g/mol. Its IUPAC name is (Z)-3-[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
• PubChem CID: 135650152
• Molecular Formula: C28H21N5O
• Molecular Weight: 443.51 g/mol
• Exact Mass: 443.17
• IUPAC Name: (Z)-3-[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
• SMILES: Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2/C=C(/C#N)c2nc3ccccc3c(=O)[nH]2)c1
• InChI: InChI=1S/C28H21N5O/c1-18-12-13-19(2)24(14-18)26-21(17-33(32-26)22-8-4-3-5-9-22)15-20(16-29)27-30-25-11-7-6-10-23(25)28(34)31-27/h3-15,17H,1-2H3,(H,30,31,34)/b20-15-
• InChIKey: IHZPQFKXRFONKC-HKWRFOASSA-N
• XLogP: 5.46
• TPSA: 87.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.51
LogP ≤ 5	5.46
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 (Z)-3-[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?

The IUPAC name of (Z)-3-[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (CID 135650152) is (Z)-3-[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.

What is the SMILES notation for (Z)-3-[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?

The canonical SMILES for (Z)-3-[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2/C=C(/C#N)c2nc3ccccc3c(=O)[nH]2)c1.

What is the InChIKey of (Z)-3-[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?

The InChIKey is IHZPQFKXRFONKC-HKWRFOASSA-N. The full InChI is InChI=1S/C28H21N5O/c1-18-12-13-19(2)24(14-18)26-21(17-33(32-26)22-8-4-3-5-9-22)15-20(16-29)27-30-25-11-7-6-10-23(25)28(34)31-27/h3-15,17H,1-2H3,(H,30,31,34)/b20-15-.

What are the key properties of (Z)-3-[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?

(Z)-3-[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile has a molecular weight of 443.51 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 135650152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).