acetic acid;3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

C30H21N5O4 — CID 171154282

About acetic acid;3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

acetic acid;3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (PubChem CID 171154282) has the molecular formula C30H21N5O4 and a molecular weight of 515.53 g/mol. Its IUPAC name is acetic acid;3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: acetic acid;3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
• PubChem CID: 171154282
• Molecular Formula: C30H21N5O4
• Molecular Weight: 515.53 g/mol
• Exact Mass: 515.16
• IUPAC Name: acetic acid;3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
• SMILES: CC(=O)O.N#CC(=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C28H17N5O2.C2H4O2/c29-16-19(27-30-23-12-6-5-11-22(23)28(34)31-27)14-20-17-33(21-9-2-1-3-10-21)32-26(20)25-15-18-8-4-7-13-24(18)35-25;1-2(3)4/h1-15,17H,(H,30,31,34);1H3,(H,3,4)
• InChIKey: RMCQMKANNXMOKQ-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 137.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.53
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?

The IUPAC name of acetic acid;3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (CID 171154282) is acetic acid;3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.

What is the SMILES notation for acetic acid;3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?

The canonical SMILES for acetic acid;3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is CC(=O)O.N#CC(=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1nc2ccccc2c(=O)[nH]1.

What is the InChIKey of acetic acid;3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?

The InChIKey is RMCQMKANNXMOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N5O2.C2H4O2/c29-16-19(27-30-23-12-6-5-11-22(23)28(34)31-27)14-20-17-33(21-9-2-1-3-10-21)32-26(20)25-15-18-8-4-7-13-24(18)35-25;1-2(3)4/h1-15,17H,(H,30,31,34);1H3,(H,3,4).

What are the key properties of acetic acid;3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?

acetic acid;3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile has a molecular weight of 515.53 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 171154282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).