2-[5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methylphenyl)quinazoline

C31H25N5O3 — CID 3121120

About 2-[5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methylphenyl)quinazoline

2-[5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methylphenyl)quinazoline (PubChem CID 3121120) has the molecular formula C31H25N5O3 and a molecular weight of 515.57 g/mol. Its IUPAC name is 2-[5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methylphenyl)quinazoline.

Molecular Properties

• Compound Name: 2-[5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methylphenyl)quinazoline
• PubChem CID: 3121120
• Molecular Formula: C31H25N5O3
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.20
• IUPAC Name: 2-[5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methylphenyl)quinazoline
• SMILES: COc1ccc(C2=NN(c3nc(-c4ccc(C)cc4)c4ccccc4n3)C(c3cccc([N+](=O)[O-])c3)C2)cc1
• InChI: InChI=1S/C31H25N5O3/c1-20-10-12-22(13-11-20)30-26-8-3-4-9-27(26)32-31(33-30)35-29(23-6-5-7-24(18-23)36(37)38)19-28(34-35)21-14-16-25(39-2)17-15-21/h3-18,29H,19H2,1-2H3
• InChIKey: NYSFCESTSIHLOY-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 93.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methylphenyl)quinazoline?

The IUPAC name of 2-[5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methylphenyl)quinazoline (CID 3121120) is 2-[5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methylphenyl)quinazoline.

What is the SMILES notation for 2-[5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methylphenyl)quinazoline?

The canonical SMILES for 2-[5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methylphenyl)quinazoline is COc1ccc(C2=NN(c3nc(-c4ccc(C)cc4)c4ccccc4n3)C(c3cccc([N+](=O)[O-])c3)C2)cc1.

What is the InChIKey of 2-[5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methylphenyl)quinazoline?

The InChIKey is NYSFCESTSIHLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O3/c1-20-10-12-22(13-11-20)30-26-8-3-4-9-27(26)32-31(33-30)35-29(23-6-5-7-24(18-23)36(37)38)19-28(34-35)21-14-16-25(39-2)17-15-21/h3-18,29H,19H2,1-2H3.

What are the key properties of 2-[5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methylphenyl)quinazoline?

2-[5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methylphenyl)quinazoline has a molecular weight of 515.57 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methylphenyl)quinazoline is sourced from PubChem (CID 3121120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).