6-bromo-2-[(3R)-5-(4-methoxyphenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline

C30H22BrN5O3 — CID 100750288

About 6-bromo-2-[(3R)-5-(4-methoxyphenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline

6-bromo-2-[(3R)-5-(4-methoxyphenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline (PubChem CID 100750288) has the molecular formula C30H22BrN5O3 and a molecular weight of 580.44 g/mol. Its IUPAC name is 6-bromo-2-[(3R)-5-(4-methoxyphenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline.

Molecular Properties

• Compound Name: 6-bromo-2-[(3R)-5-(4-methoxyphenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
• PubChem CID: 100750288
• Molecular Formula: C30H22BrN5O3
• Molecular Weight: 580.44 g/mol
• Exact Mass: 579.09
• IUPAC Name: 6-bromo-2-[(3R)-5-(4-methoxyphenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
• SMILES: COc1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(Br)ccc4n3)[C@@H](c3ccccc3[N+](=O)[O-])C2)cc1
• InChI: InChI=1S/C30H22BrN5O3/c1-39-22-14-11-19(12-15-22)26-18-28(23-9-5-6-10-27(23)36(37)38)35(34-26)30-32-25-16-13-21(31)17-24(25)29(33-30)20-7-3-2-4-8-20/h2-17,28H,18H2,1H3/t28-/m1/s1
• InChIKey: YWFCCSCVLYRPNY-MUUNZHRXSA-N
• XLogP: 7.33
• 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	580.44
LogP ≤ 5	7.33
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 6-bromo-2-[(3R)-5-(4-methoxyphenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline?

The IUPAC name of 6-bromo-2-[(3R)-5-(4-methoxyphenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline (CID 100750288) is 6-bromo-2-[(3R)-5-(4-methoxyphenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline.

What is the SMILES notation for 6-bromo-2-[(3R)-5-(4-methoxyphenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline?

The canonical SMILES for 6-bromo-2-[(3R)-5-(4-methoxyphenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline is COc1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(Br)ccc4n3)[C@@H](c3ccccc3[N+](=O)[O-])C2)cc1.

What is the InChIKey of 6-bromo-2-[(3R)-5-(4-methoxyphenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline?

The InChIKey is YWFCCSCVLYRPNY-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H22BrN5O3/c1-39-22-14-11-19(12-15-22)26-18-28(23-9-5-6-10-27(23)36(37)38)35(34-26)30-32-25-16-13-21(31)17-24(25)29(33-30)20-7-3-2-4-8-20/h2-17,28H,18H2,1H3/t28-/m1/s1.

What are the key properties of 6-bromo-2-[(3R)-5-(4-methoxyphenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline?

6-bromo-2-[(3R)-5-(4-methoxyphenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline has a molecular weight of 580.44 g/mol, XLogP of 7.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(3R)-5-(4-methoxyphenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline is sourced from PubChem (CID 100750288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).