[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-(2-methylphenyl)methanone

C24H19BrN4O — CID 1108846

About [(3S)-3-(1H-benzimidazol-2-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-(2-methylphenyl)methanone

[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-(2-methylphenyl)methanone (PubChem CID 1108846) has the molecular formula C24H19BrN4O and a molecular weight of 459.35 g/mol. Its IUPAC name is [(3S)-3-(1H-benzimidazol-2-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-(2-methylphenyl)methanone.

Molecular Properties

• Compound Name: [(3S)-3-(1H-benzimidazol-2-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-(2-methylphenyl)methanone
• PubChem CID: 1108846
• Molecular Formula: C24H19BrN4O
• Molecular Weight: 459.35 g/mol
• Exact Mass: 458.07
• IUPAC Name: [(3S)-3-(1H-benzimidazol-2-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-(2-methylphenyl)methanone
• SMILES: Cc1ccccc1C(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1nc2ccccc2[nH]1
• InChI: InChI=1S/C24H19BrN4O/c1-15-6-2-3-7-18(15)24(30)29-22(23-26-19-8-4-5-9-20(19)27-23)14-21(28-29)16-10-12-17(25)13-11-16/h2-13,22H,14H2,1H3,(H,26,27)/t22-/m0/s1
• InChIKey: QVLXDXQRNZGENX-QFIPXVFZSA-N
• XLogP: 5.63
• TPSA: 61.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.35
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1H-benzimidazol-2-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-(2-methylphenyl)methanone?

The IUPAC name of [(3S)-3-(1H-benzimidazol-2-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-(2-methylphenyl)methanone (CID 1108846) is [(3S)-3-(1H-benzimidazol-2-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-(2-methylphenyl)methanone.

What is the SMILES notation for [(3S)-3-(1H-benzimidazol-2-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-(2-methylphenyl)methanone?

The canonical SMILES for [(3S)-3-(1H-benzimidazol-2-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1nc2ccccc2[nH]1.

What is the InChIKey of [(3S)-3-(1H-benzimidazol-2-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-(2-methylphenyl)methanone?

The InChIKey is QVLXDXQRNZGENX-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H19BrN4O/c1-15-6-2-3-7-18(15)24(30)29-22(23-26-19-8-4-5-9-20(19)27-23)14-21(28-29)16-10-12-17(25)13-11-16/h2-13,22H,14H2,1H3,(H,26,27)/t22-/m0/s1.

What are the key properties of [(3S)-3-(1H-benzimidazol-2-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-(2-methylphenyl)methanone?

[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-(2-methylphenyl)methanone has a molecular weight of 459.35 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-(1H-benzimidazol-2-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 1108846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).