3-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

C30H25N5O2 — CID 135525981

About 3-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

3-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (PubChem CID 135525981) has the molecular formula C30H25N5O2 and a molecular weight of 487.56 g/mol. Its IUPAC name is 3-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
• PubChem CID: 135525981
• Molecular Formula: C30H25N5O2
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.20
• IUPAC Name: 3-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
• SMILES: Cc1cc(-c2nn(-c3ccccc3)cc2C=C(C#N)c2nc3ccccc3c(=O)[nH]2)ccc1OC(C)C
• InChI: InChI=1S/C30H25N5O2/c1-19(2)37-27-14-13-21(15-20(27)3)28-23(18-35(34-28)24-9-5-4-6-10-24)16-22(17-31)29-32-26-12-8-7-11-25(26)30(36)33-29/h4-16,18-19H,1-3H3,(H,32,33,36)
• InChIKey: AVANUUDMLFDCND-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 96.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	5.94
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 3-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?

The IUPAC name of 3-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (CID 135525981) is 3-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.

What is the SMILES notation for 3-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?

The canonical SMILES for 3-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is Cc1cc(-c2nn(-c3ccccc3)cc2C=C(C#N)c2nc3ccccc3c(=O)[nH]2)ccc1OC(C)C.

What is the InChIKey of 3-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?

The InChIKey is AVANUUDMLFDCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O2/c1-19(2)37-27-14-13-21(15-20(27)3)28-23(18-35(34-28)24-9-5-4-6-10-24)16-22(17-31)29-32-26-12-8-7-11-25(26)30(36)33-29/h4-16,18-19H,1-3H3,(H,32,33,36).

What are the key properties of 3-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?

3-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile has a molecular weight of 487.56 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 135525981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).