[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone

C24H22ClN5O — CID 118127611

About [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone

[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone (PubChem CID 118127611) has the molecular formula C24H22ClN5O and a molecular weight of 431.93 g/mol. Its IUPAC name is [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone.

Molecular Properties

• Compound Name: [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
• PubChem CID: 118127611
• Molecular Formula: C24H22ClN5O
• Molecular Weight: 431.93 g/mol
• Exact Mass: 431.15
• IUPAC Name: [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
• SMILES: C=C1C[C@@H](c2nc3c(C)c(Cl)ccc3[nH]2)N(C(=O)c2cc(C)ccc2-n2cccn2)C1
• InChI: InChI=1S/C24H22ClN5O/c1-14-5-8-20(30-10-4-9-26-30)17(11-14)24(31)29-13-15(2)12-21(29)23-27-19-7-6-18(25)16(3)22(19)28-23/h4-11,21H,2,12-13H2,1,3H3,(H,27,28)/t21-/m0/s1
• InChIKey: AFHHDFJTQNISNL-NRFANRHFSA-N
• XLogP: 5.16
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.93
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?

The IUPAC name of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone (CID 118127611) is [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone.

What is the SMILES notation for [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?

The canonical SMILES for [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone is C=C1C[C@@H](c2nc3c(C)c(Cl)ccc3[nH]2)N(C(=O)c2cc(C)ccc2-n2cccn2)C1.

What is the InChIKey of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?

The InChIKey is AFHHDFJTQNISNL-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22ClN5O/c1-14-5-8-20(30-10-4-9-26-30)17(11-14)24(31)29-13-15(2)12-21(29)23-27-19-7-6-18(25)16(3)22(19)28-23/h4-11,21H,2,12-13H2,1,3H3,(H,27,28)/t21-/m0/s1.

What are the key properties of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?

[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone has a molecular weight of 431.93 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 118127611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).