cis-(1R,3R)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide

C27H29ClN6O — CID 51618763

About cis-(1R,3R)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide

cis-(1R,3R)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide (PubChem CID 51618763) has the molecular formula C27H29ClN6O and a molecular weight of 489.02 g/mol. Its IUPAC name is cis-(1R,3R)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,3R)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide
• PubChem CID: 51618763
• Molecular Formula: C27H29ClN6O
• Molecular Weight: 489.02 g/mol
• Exact Mass: 488.21
• IUPAC Name: cis-(1R,3R)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide
• SMILES: Cc1nn(-c2ccccc2)c(Cl)c1/C=N\NC(=O)[C@]1(C)CC[C@@H](c2nc3ccccc3[nH]2)C1(C)C
• InChI: InChI=1S/C27H29ClN6O/c1-17-19(23(28)34(33-17)18-10-6-5-7-11-18)16-29-32-25(35)27(4)15-14-20(26(27,2)3)24-30-21-12-8-9-13-22(21)31-24/h5-13,16,20H,14-15H2,1-4H3,(H,30,31)(H,32,35)/b29-16-/t20-,27-/m0/s1
• InChIKey: RSKPKTQRNONGQM-CWTHZORDSA-N
• XLogP: 5.77
• TPSA: 87.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.02
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide?

The IUPAC name of cis-(1R,3R)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide (CID 51618763) is cis-(1R,3R)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide.

What is the SMILES notation for cis-(1R,3R)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide?

The canonical SMILES for cis-(1R,3R)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide is Cc1nn(-c2ccccc2)c(Cl)c1/C=N\NC(=O)[C@]1(C)CC[C@@H](c2nc3ccccc3[nH]2)C1(C)C.

What is the InChIKey of cis-(1R,3R)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide?

The InChIKey is RSKPKTQRNONGQM-CWTHZORDSA-N. The full InChI is InChI=1S/C27H29ClN6O/c1-17-19(23(28)34(33-17)18-10-6-5-7-11-18)16-29-32-25(35)27(4)15-14-20(26(27,2)3)24-30-21-12-8-9-13-22(21)31-24/h5-13,16,20H,14-15H2,1-4H3,(H,30,31)(H,32,35)/b29-16-/t20-,27-/m0/s1.

What are the key properties of cis-(1R,3R)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide?

cis-(1R,3R)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide has a molecular weight of 489.02 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3R)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 51618763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).