2-[(3S)-3-(3-bromophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)quinazoline

C30H22BrClN4 — CID 99797583

About 2-[(3S)-3-(3-bromophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)quinazoline

2-[(3S)-3-(3-bromophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)quinazoline (PubChem CID 99797583) has the molecular formula C30H22BrClN4 and a molecular weight of 553.89 g/mol. Its IUPAC name is 2-[(3S)-3-(3-bromophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)quinazoline.

Molecular Properties

• Compound Name: 2-[(3S)-3-(3-bromophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)quinazoline
• PubChem CID: 99797583
• Molecular Formula: C30H22BrClN4
• Molecular Weight: 553.89 g/mol
• Exact Mass: 552.07
• IUPAC Name: 2-[(3S)-3-(3-bromophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)quinazoline
• SMILES: Cc1cccc(C2=NN(c3nc(-c4ccc(Cl)cc4)c4ccccc4n3)[C@H](c3cccc(Br)c3)C2)c1
• InChI: InChI=1S/C30H22BrClN4/c1-19-6-4-7-21(16-19)27-18-28(22-8-5-9-23(31)17-22)36(35-27)30-33-26-11-3-2-10-25(26)29(34-30)20-12-14-24(32)15-13-20/h2-17,28H,18H2,1H3/t28-/m0/s1
• InChIKey: GSHLNPJYDRSLTI-NDEPHWFRSA-N
• XLogP: 8.38
• TPSA: 41.38 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.89
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-3-(3-bromophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)quinazoline (CID 99797583) is 2-[(3S)-3-(3-bromophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)quinazoline.

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

The canonical SMILES for 2-[(3S)-3-(3-bromophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)quinazoline is Cc1cccc(C2=NN(c3nc(-c4ccc(Cl)cc4)c4ccccc4n3)[C@H](c3cccc(Br)c3)C2)c1.

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

The InChIKey is GSHLNPJYDRSLTI-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H22BrClN4/c1-19-6-4-7-21(16-19)27-18-28(22-8-5-9-23(31)17-22)36(35-27)30-33-26-11-3-2-10-25(26)29(34-30)20-12-14-24(32)15-13-20/h2-17,28H,18H2,1H3/t28-/m0/s1.

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

2-[(3S)-3-(3-bromophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)quinazoline has a molecular weight of 553.89 g/mol, XLogP of 8.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-(3-bromophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)quinazoline is sourced from PubChem (CID 99797583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).