(E)-3-[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

C29H22FN5O2 — CID 135602741

About (E)-3-[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

(E)-3-[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (PubChem CID 135602741) has the molecular formula C29H22FN5O2 and a molecular weight of 491.53 g/mol. Its IUPAC name is (E)-3-[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
• PubChem CID: 135602741
• Molecular Formula: C29H22FN5O2
• Molecular Weight: 491.53 g/mol
• Exact Mass: 491.18
• IUPAC Name: (E)-3-[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
• SMILES: CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)c2nc3ccccc3c(=O)[nH]2)cc1F
• InChI: InChI=1S/C29H22FN5O2/c1-2-14-37-26-13-12-19(16-24(26)30)27-21(18-35(34-27)22-8-4-3-5-9-22)15-20(17-31)28-32-25-11-7-6-10-23(25)29(36)33-28/h3-13,15-16,18H,2,14H2,1H3,(H,32,33,36)/b20-15+
• InChIKey: SREPJNBYPYEALS-HMMYKYKNSA-N
• XLogP: 5.77
• TPSA: 96.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.53
LogP ≤ 5	5.77
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)-3-[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?

The IUPAC name of (E)-3-[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (CID 135602741) is (E)-3-[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?

The canonical SMILES for (E)-3-[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)c2nc3ccccc3c(=O)[nH]2)cc1F.

What is the InChIKey of (E)-3-[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?

The InChIKey is SREPJNBYPYEALS-HMMYKYKNSA-N. The full InChI is InChI=1S/C29H22FN5O2/c1-2-14-37-26-13-12-19(16-24(26)30)27-21(18-35(34-27)22-8-4-3-5-9-22)15-20(17-31)28-32-25-11-7-6-10-23(25)29(36)33-28/h3-13,15-16,18H,2,14H2,1H3,(H,32,33,36)/b20-15+.

What are the key properties of (E)-3-[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?

(E)-3-[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile has a molecular weight of 491.53 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 135602741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).